68856 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 17 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 15 15 16 16 17 17 20 21 22 23 23 24 24 25 25 26 27 27 27 28 28 28 29 29 29 20 22 18 27 14 18 19 11 14 19 12 13 19 28 35 11 13 16 17 14 18 30 15 22 23 20 31 21 32 21 33 24 25 34 26 36 26 37 38 29 39 40 41 42 43 44 45 46 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 12 8 14 18 30 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 9.8547 8.32 3.5 4.8104 3.5 7.5869 6.4088 5.4339 5.8983 7.1906 7.1906 5 6.4088 5.4339 6.6313 8.0846 8.0846 4 6.6313 8.9906 8.9906 7.5869 5.8983 7.8094 6.1208 7.0764 2.5 6.1208 2 4.6701 8.0774 8.0774 9.5264 5.3058 5.3058 8.4019 5.6663 7.2143 1.9174 2.6077 5.5164 6.2588 6.7253 2.5369 1.69 1.4631 0.8768 1.5656 0.7186 -1.8302 -1.0134 -2.5406 -1.2709 0.7536 -2.926 0.3526 -0.6474 -0.1474 0.9761 -1.0483 1.951 0.8873 -1.182 -0.1474 -2.2458 0.3734 -0.6682 2.2458 2.6312 3.2207 3.6061 3.9009 0.7186 -3.9009 1.5847 0.3776 1.5072 -1.802 -0.9803 2.4485 -2.7432 3.4035 4.0278 4.5054 0.5066 0.1081 -4.0389 -4.5054 -3.7629 1.8947 2.1216 1.2747 8 8 8 3 8 8 8 8 8 8 8 8 8 10 10 11 12 15 15 16 17 20 22 23 24 25 11 16 17 18 22 23 20 21 21 24 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 689 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3900040000000000000000000000000000000000306000000400000000014000001F02100000000C2AE1982E33C883C00400A80325F25C00820000210700088881A866988A60AEC993919720086AA722C8C8271080C00E00004020000200000000804000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 7-chloro-5-(2-fluorophenyl)-1-(methylcarbamoyl)-2-oxo-3H-1,4-benzodiazepine-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-chloro-5-(2-fluorophenyl)-1-(methylcarbamoyl)-2-oxo-3H-1,4-benzodiazepine-3-carboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 7-chloro-5-(2-fluorophenyl)-1-(methylcarbamoyl)-2-oxo-3<I>H</I>-1,4-benzodiazepine-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 7-chloro-5-(2-fluorophenyl)-1-(methylcarbamoyl)-2-oxo-3H-1,4-benzodiazepine-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 7-chloranyl-5-(2-fluorophenyl)-1-(methylcarbamoyl)-2-oxidanylidene-3H-1,4-benzodiazepine-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-chloro-5-(2-fluorophenyl)-2-keto-1-(methylcarbamoyl)-3H-1,4-benzodiazepine-3-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H17ClFN3O4/c1-3-29-19(27)17-18(26)25(20(28)23-2)15-9-8-11(21)10-13(15)16(24-17)12-6-4-5-7-14(12)22/h4-10,17H,3H2,1-2H3,(H,23,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PUJLIQLPZOZCOP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 417.0891619 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H17ClFN3O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 417.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)C(=O)NC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)C(=O)NC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 88.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 417.0891619 29 1 0 1 0 0 0 0 1 -1