Version2.1 2020-12-03T05:01:30Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 04-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(c(n1c2ccccc2F)C)C(=O)COC(=O)c3ccc(c(c3)OC)OCC(=O)N C09470835 RHF 6-31G(d) (6D,7F) Cc1cc(c(n1c2ccccc2F)C)C(=O)COC(=O)c3ccc(c(c3)OC)OCC(=O)N C01[X(C24H23F1N2O6)] 162 C1 541 COc1cc(ccc1OCC(=O)N)C(=O)OCC(=O)c1cc(n(c1C)c1ccccc1F)C COc1cc(ccc1OCC(=O)N)C(=O)OCC(=O)c1cc(n(c1C)c1ccccc1F)C COc1cc(ccc1OCC(N)=O)C(=O)OCC(=O)c2cc(C)n(c2C)c3ccccc3F InChIKey=NIBIVBRVIONBLO-UHFFFAOYSA-N InChI=1S/C24H23FN2O6/c1-14-10-17(15(2)27(14)19-7-5-4-6-18(19)25)20(28)12-33-24(30)16-8-9-21(22(11-16)31-3)32-13-23(26)29/h4-11H,12-13H2,1-3H3,(H2,26,29) InChI=1/C24H23FN2O6/c1-14-10-17(15(2)27(14)19-7-5-4-6-18(19)25)20(28)12-33-24(30)16-8-9-21(22(11-16)31-3)32-13-23(26)29/h4-11H,12-13H2,1-3H3,(H2,26,29)/f/h26H2 Cc1cc(c(n1c2ccccc2F)C)C(=O)COC(=O)c3ccc(c(c3)OC)OCC(=O)N C01[X(C24H23F1N2O6)] 162 C01 541 COc1cc(ccc1OCC(=O)N)C(=O)OCC(=O)c1cc(n(c1C)c1ccccc1F)C CO[C]1[CH][C]([CH][CH][C]1OCC(=O)N)C(=O)OCC(=O)[C]1[CH]=C(N([C]1C)[C]1[CH][CH][CH][CH][C]1F)C CO[C]1[CH][C]([CH][CH][C]1OCC(N)=O)C(=O)OCC(=O)[C]2C=C(C)N([C]2C)[C]3[CH][CH][CH][CH][C]3F InChIKey=NIBIVBRVIONBLO-UHFFFAOYSA-N InChI=1S/C24H23FN2O6/c1-14-10-17(15(2)27(14)19-7-5-4-6-18(19)25)20(28)12-33-24(30)16-8-9-21(22(11-16)31-3)32-13-23(26)29/h4-11H,12-13H2,1-3H3,(H2,26,29) InChI=1/C24H23FN2O6/c1-14-10-17(15(2)27(14)19-7-5-4-6-18(19)25)20(28)12-33-24(30)16-8-9-21(22(11-16)31-3)32-13-23(26)29/h4-11H,12-13H2,1-3H3,(H2,26,29)/f/h26H2 3058.6985195381 -1579.745221 1-A 32292.5943 119 422 541 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.33022 -20.60166 -20.59702 -20.57944 -20.53968 -20.53935 -20.52866 -15.62524 -15.58838 -11.37319 -11.35421 -11.34694 -11.32643 -11.30676 -11.30338 -11.29780 -11.29361 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|2.085320|2.397260|2.877327|3.147353|2.635079|3.139514|1.979087|1.828768|1.620319|1.543949|1.629172|1.840667|4.340130|2.470216|4.059140|7.257297|5.224860|14.494701|12.832026|14.271648|36.858105| |1.977507|2.288925|2.698755|3.057307|2.631673|3.083116|1.963466|1.818825|1.619135|1.546543|1.630602|1.834220|4.317844|2.556353|3.990730|7.700860|4.622613|12.448421|7.613609|9.405480|13.854097|36.858105| |1.728216|1.963748|2.255374|2.512922|2.232745|2.662025|1.731292|1.620239|1.462318|1.403744|1.472553|1.633425|3.831007|2.208509|3.115813|6.020025|3.454545|8.232447|5.049657|7.107805|7.959265|13.671269|36.858105| |1.606307|1.794966|2.045732|2.217853|1.976685|2.404400|1.575046|1.481632|1.345441|1.293817|1.353244|1.491419|3.493075|1.934002|2.664785|4.977753|3.009321|6.847225|4.472724|6.759658|6.864122|7.912522|13.820818|36.858105| |1.663609|1.846586|2.121517|2.251366|1.977385|2.430766|1.582843|1.486705|1.345802|1.291981|1.352134|1.494629|3.504434|1.894192|2.683717|4.845311|3.159971|7.136016|5.086838|8.068218|7.905678|6.827728|7.888990|13.488291|36.858105| |1.879171|2.105494|2.472814|2.613676|2.235941|2.735046|1.752441|1.633973|1.463711|1.399535|1.470101|1.642177|3.861437|2.098659|3.179250|5.597655|3.968915|9.370325|7.704385|11.980950|13.595717|7.920730|6.886060|7.934414|13.888615|36.858105| |1.521271|1.662964|1.884191|1.966672|1.748550|2.181925|1.435790|1.356343|1.237162|1.190758|1.242185|1.362441|3.187010|1.675543|2.278843|4.076620|2.642678|5.656249|3.901129|6.619020|5.186544|4.611514|5.288393|8.164041|14.174857|7.902618|73.516695| |1.529192|1.653651|1.871764|1.914860|1.696180|2.142689|1.409896|1.333417|1.216576|1.170259|1.219697|1.337054|3.125263|1.604966|2.181997|3.821247|2.565573|5.317619|3.720784|6.742121|4.512473|3.792478|3.985919|5.247022|8.047407|6.751818|24.217673|36.858105| |1.443385|1.595425|1.789441|1.926006|1.747356|2.147127|1.425016|1.349207|1.236523|1.193211|1.243530|1.357761|3.170729|1.726060|2.257356|4.220998|2.484841|5.395614|3.402524|5.367788|4.627815|5.194272|7.897010|14.176732|8.177161|5.309047|13.176064|4.803249|73.516695| |1.376450|1.522839|1.691423|1.837884|1.692893|2.074544|1.388163|1.318242|1.214336|1.174572|1.222166|1.327722|3.094448|1.700356|2.141830|4.077425|2.286857|4.888114|2.944315|4.624446|3.808058|4.524926|6.761063|8.066750|5.261636|4.002427|8.561084|3.561225|24.399344|36.858105| |1.242599|1.359447|1.493345|1.603662|1.491527|1.849882|1.249830|1.193952|1.108171|1.074357|1.113643|1.200351|2.788779|1.498825|1.830176|3.447106|1.942027|4.028426|2.420539|3.917096|2.982094|3.342806|4.415903|5.235833|4.077879|3.202080|7.349622|3.221866|14.333221|12.502106|36.858105| |1.204621|1.310151|1.436829|1.528864|1.420092|1.773201|1.199455|1.150572|1.068971|1.034058|1.068256|1.149334|2.660956|1.417770|1.731648|3.226142|1.850862|3.804320|2.311528|3.801826|2.814275|3.043927|3.865545|4.726947|3.963096|3.102914|7.580378|3.379289|12.425771|7.974489|15.996803|73.516695| |1.179760|1.287972|1.403891|1.510526|1.419504|1.763625|1.199943|1.146568|1.069915|1.042099|1.080905|1.159626|2.697263|1.439178|1.709596|3.236768|1.785954|3.653227|2.153401|3.495896|2.580820|2.905495|3.684337|4.047850|3.268135|2.697272|5.815712|2.671530|9.631033|7.878194|14.004670|15.084576|53.358707| |17.545808|8.864571|5.811503|4.429197|4.667850|9.063848|6.334707|5.085455|4.193735|4.039239|4.576971|5.821264|12.721242|3.608917|3.343278|5.117384|3.076957|4.471819|2.275104|4.164736|1.946885|1.858227|1.637452|1.525129|1.573977|1.764204|2.569647|1.451394|2.449761|1.318981|1.194869|2.055729|1.551836|0.500000| |17.549429|8.844205|5.796903|4.412358|4.645241|9.030614|6.311226|6.037506|4.673482|4.019533|4.088353|4.926054|9.686536|3.589417|3.332846|5.102126|3.069508|4.463091|2.271676|4.159312|1.944325|1.855626|1.635442|1.523574|1.572421|1.762296|2.567306|1.450934|2.447560|1.317721|1.194881|2.064824|1.545490|0.301994|0.500000| |17.595917|9.004348|6.997589|4.657291|4.363682|7.629756|4.698164|4.125950|3.374675|3.107382|3.324143|4.038274|8.926700|3.289590|3.580817|5.284350|3.503030|4.955408|2.558670|4.818584|2.137483|1.993819|1.740156|1.631456|1.709078|1.943757|2.788946|1.592023|2.601040|1.384602|1.251348|2.164488|1.610629|0.301630|0.301608|0.500000| |6.489201|8.876340|17.781136|8.448481|5.778471|8.007487|4.177169|3.553536|2.852287|2.626404|2.844184|3.537890|8.264856|4.010286|6.380977|8.117435|6.811516|8.094489|3.958295|7.498254|3.039392|2.760025|2.296858|2.110768|2.230551|2.640760|3.531196|1.998857|3.266239|1.715768|1.515941|2.605606|1.927999|0.143905|0.143725|0.199147|0.500000| |5.212330|5.706321|4.448792|4.383531|5.539906|9.779832|8.974638|17.726625|8.889019|5.642685|4.950794|5.687751|9.629722|4.953235|3.402206|5.601834|2.866762|4.340707|2.144442|3.751977|1.891817|1.875761|1.666044|1.523585|1.531882|1.688317|2.481304|1.373430|2.460913|1.349315|1.220779|2.097117|1.588875|0.128976|0.171654|0.115731|0.102834|0.500000| |3.585903|3.541515|2.922526|2.899240|3.497152|5.664500|5.638139|8.925991|17.734720|8.903199|5.639640|4.980624|8.323657|3.494023|2.428281|4.149847|2.117929|3.340654|1.690799|2.961387|1.532983|1.533051|1.393416|1.287030|1.286664|1.392982|2.110999|1.168687|2.111766|1.168380|1.070673|1.841198|1.407333|0.098926|0.114494|0.083970|0.071493|0.214234|0.500000| |3.161916|3.089055|2.579706|2.573758|3.089853|4.916746|4.942951|5.650077|8.909658|17.727251|8.944328|5.682198|9.621919|3.170560|2.189281|3.779198|1.919599|3.059146|1.556218|2.723070|1.422221|1.427329|1.306214|1.209219|1.205793|1.298107|1.985390|1.098034|1.993953|1.107135|1.017864|1.743712|1.347893|0.094305|0.093877|0.074907|0.063680|0.123980|0.214444|0.500000| |3.508803|3.519724|2.927500|2.938334|3.570661|5.695677|5.642951|4.952505|5.622374|8.841577|17.744181|8.984475|16.779378|3.631117|2.467751|4.237931|2.140850|3.381958|1.707118|2.981185|1.549467|1.553476|1.411734|1.301403|1.298760|1.405410|2.128486|1.175480|2.134772|1.182578|1.080928|1.841508|1.433416|0.111369|0.096140|0.082410|0.071410|0.107533|0.123601|0.213224|0.500000| |3.622893|4.690634|4.419618|5.729405|8.897710|9.289271|6.566888|5.942152|4.647940|4.113026|4.297236|5.266644|10.495335|17.551103|4.757427|8.849172|3.479422|5.414215|2.524684|4.188868|2.259230|2.339914|2.051790|1.810345|1.770556|1.944606|2.805123|1.514076|2.897262|1.612361|1.431952|2.417895|1.874200|0.094838|0.099099|0.086491|0.099117|0.161708|0.111961|0.095605|0.101299|0.500000| |3.610750|4.680985|4.448168|5.807666|8.917973|9.155987|6.368300|4.901807|4.073518|4.021136|4.714195|6.148194|14.228327|17.542859|4.848902|9.043478|3.532316|5.494519|2.556442|4.236177|2.285774|2.368202|2.073620|1.827695|1.787445|1.964644|2.829492|1.525799|2.922180|1.625725|1.440747|2.417802|1.896264|0.099322|0.093699|0.086499|0.099852|0.122494|0.095418|0.093848|0.116162|0.301962|0.500000| |3.287085|4.358423|4.626820|6.888355|8.988460|7.696105|4.745664|4.057099|3.336902|3.123042|3.401052|4.172611|9.450920|17.693306|6.688777|14.573070|4.365588|6.907255|3.059863|4.898780|2.730000|2.892922|2.475132|2.126193|2.056354|2.276544|3.196867|1.703378|3.350457|1.865383|1.626773|2.718259|2.123693|0.086198|0.086015|0.081770|0.105429|0.111707|0.082379|0.075212|0.084864|0.300404|0.300954|0.500000| |3.587668|4.520598|6.542196|6.839816|4.644190|5.430461|3.085715|2.667592|2.249022|2.133919|2.326562|2.797380|6.813907|3.720081|8.863966|11.028843|17.594918|16.543566|7.248064|12.893926|4.761245|4.114615|3.176137|2.839282|3.031266|3.802036|4.582873|2.542964|4.210541|2.169880|1.860058|3.155789|2.339522|0.090432|0.086450|0.103578|0.208489|0.075833|0.057153|0.052941|0.060332|0.088702|0.094085|0.108404|0.500000| |3.590170|4.529345|6.565175|6.849026|4.644697|5.437842|3.087488|2.783749|2.316150|2.132193|2.255707|2.680687|6.208905|3.713332|8.861425|11.016439|17.595896|16.547207|7.252763|12.904176|4.763217|4.115824|3.176827|2.840182|3.031806|3.802905|4.582437|2.546503|4.211878|2.170295|1.864224|3.195378|2.322687|0.086674|0.090250|0.103618|0.209530|0.082361|0.059759|0.052886|0.057556|0.092439|0.089542|0.108581|0.302885|0.500000| |2.100713|2.477073|2.934410|3.456067|2.974386|3.394825|2.146029|1.976257|1.747906|1.666678|1.762589|1.996509|4.702704|2.934182|4.714203|9.718220|5.147959|14.138271|6.990972|8.650134|8.949327|17.763714|8.896070|5.642990|4.932034|5.634699|6.509015|3.135154|7.449040|3.918833|2.986033|4.814981|3.645961|0.054768|0.054680|0.058158|0.081581|0.056568|0.045770|0.042528|0.046476|0.073799|0.074784|0.094749|0.122546|0.122576|0.500000| |1.654395|1.879768|2.131421|2.399024|2.174539|2.584529|1.697130|1.593515|1.445947|1.391375|1.457304|1.607993|3.763147|2.197243|2.943131|5.835738|3.121660|7.150711|4.115990|5.945594|5.675164|8.948071|17.767301|8.928033|5.614534|4.962772|7.584409|3.326383|12.559616|7.515196|4.712882|7.008843|5.527465|0.043732|0.043677|0.045901|0.059464|0.045398|0.038330|0.036059|0.038887|0.056974|0.057561|0.068922|0.079633|0.079646|0.216285|0.500000| |1.915527|2.122212|2.495848|2.568198|2.185129|2.712725|1.736384|1.619886|1.450719|1.386305|1.455488|1.625887|3.821999|2.019657|3.049981|5.212011|3.893046|8.624805|7.251694|13.576349|8.954406|5.669424|4.964974|5.628773|8.932746|17.789357|12.515940|7.475979|7.594131|3.334575|2.800132|4.922550|3.260131|0.049850|0.049801|0.055694|0.075475|0.046537|0.038369|0.035722|0.038644|0.052094|0.052606|0.060015|0.106584|0.106597|0.124622|0.107799|0.500000| |1.585923|1.712506|1.945434|1.976564|1.741343|2.205230|1.446419|1.358995|1.238329|1.195286|1.252184|1.376734|3.238945|1.636300|2.247203|3.897528|2.672891|5.497522|3.897769|7.258827|4.570683|3.733081|3.780430|4.732109|7.037201|6.745957|16.438418|17.554131|7.498194|3.236671|2.908645|5.286831|3.375229|0.041932|0.041525|0.046064|0.058107|0.038731|0.032923|0.031112|0.033585|0.042622|0.043387|0.048077|0.075145|0.073049|0.086553|0.087809|0.225837|0.500000| |1.585426|1.713021|1.946026|1.978537|1.743309|2.207084|1.447556|1.374708|1.250147|1.195781|1.241481|1.362889|3.167942|1.638434|2.250532|3.906162|2.674866|5.507916|3.901554|7.242689|4.588634|3.755016|3.809024|4.776256|7.090926|6.761596|16.445628|17.557463|7.567237|3.261595|2.943300|5.514573|3.343060|0.041518|0.041914|0.046025|0.058090|0.039558|0.033427|0.031122|0.033099|0.043092|0.042979|0.048192|0.072907|0.075298|0.086990|0.088432|0.223817|0.299013|0.500000| |1.411038|1.513769|1.694256|1.727492|1.547509|1.967563|1.305737|1.240207|1.138429|1.097536|1.141077|1.243213|2.900029|1.472314|1.942357|3.413148|2.240100|4.550081|3.073146|5.567247|3.616889|3.184753|3.413137|4.410736|5.899930|4.918696|17.029562|17.650512|7.788589|3.356451|3.191748|6.128999|3.618333|0.037351|0.037344|0.040751|0.050018|0.035432|0.030466|0.028715|0.030629|0.038773|0.039050|0.043230|0.061832|0.061913|0.075084|0.082013|0.146105|0.299787|0.299784|0.500000| |1.399733|1.555011|1.726205|1.889987|1.746609|2.129961|1.425561|1.359886|1.251096|1.204860|1.248729|1.356417|3.143228|1.765843|2.210965|4.253352|2.334806|4.998260|2.955451|4.595601|3.786377|4.646547|6.881692|7.137551|4.777455|3.825094|7.534017|3.247677|16.508109|17.535186|9.007361|11.954523|8.930222|0.037129|0.037367|0.038970|0.048382|0.038817|0.033508|0.031526|0.033451|0.046750|0.046600|0.054119|0.060622|0.061854|0.114681|0.232132|0.088578|0.081802|0.085561|0.084441|0.500000| |1.393204|1.546419|1.716026|1.877033|1.734932|2.117167|1.417589|1.338639|1.234074|1.199350|1.254090|1.363560|3.196584|1.753783|2.193521|4.214562|2.318028|4.955476|2.934448|4.572303|3.754340|4.579827|6.737138|7.076445|4.770415|3.809236|7.571085|3.252693|16.573439|17.538594|8.792678|10.462877|10.264032|0.037243|0.036918|0.038804|0.048119|0.037866|0.032871|0.031393|0.033807|0.045924|0.046875|0.053658|0.061481|0.060221|0.112939|0.224089|0.088380|0.085023|0.082287|0.084709|0.300999|0.500000| |1.199483|1.313078|1.430803|1.546882|1.457003|1.804489|1.228110|1.168992|1.091140|1.066149|1.109641|1.191219|2.781411|1.484053|1.754390|3.341493|1.821129|3.728365|2.177647|3.514190|2.602480|2.969767|3.754950|3.978976|3.187907|2.673539|5.542098|2.559377|9.029979|7.354633|9.247481|10.868290|26.093906|0.032285|0.031991|0.033340|0.039968|0.032950|0.029219|0.028133|0.030091|0.039295|0.040070|0.044820|0.048822|0.047924|0.076891|0.117561|0.065719|0.067170|0.065212|0.069954|0.169638|0.233973|0.500000| |1.112841|1.208030|1.310130|1.401082|1.321682|1.652256|1.129215|1.082126|1.013543|0.988324|1.023106|1.093344|2.538875|1.338679|1.570854|2.956264|1.638765|3.311975|1.952401|3.207228|2.300022|2.536715|3.112660|3.425940|2.889277|2.418868|5.265258|2.483314|7.873083|5.723542|9.463665|13.756382|26.026196|0.029923|0.029815|0.031030|0.036746|0.030588|0.027265|0.026157|0.027732|0.035701|0.036079|0.040084|0.043985|0.043724|0.065391|0.093247|0.060692|0.064095|0.063602|0.069821|0.139458|0.151113|0.312225|0.500000| 1577.544275 -9822.879449 3812.862502 -205.971320 -4638.443992 3058.698740 -1579.745253 2.001395 4062000000000008 44F4783C4D517546 4476048E4EDCFF38 41B32DAD00000004 B7E16C2614EA0800 434FD5773C2EAAD7