27452 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 17 8 7 7 7 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 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 23 24 18 4 39 9 10 11 12 10 14 7 8 9 25 8 26 27 28 29 30 31 11 32 33 13 15 14 16 17 19 20 18 34 21 35 21 22 36 23 37 38 24 40 24 41 42 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 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 8.2334 3.189 3.189 3.8125 4.7874 2.9309 2 2.7818 3.5544 3.8125 3.3786 4.7874 5.5693 5.5693 5.01 6.4632 6.4632 7.3693 5.9655 4.2769 7.3693 6.1881 4.4994 5.455 2.5627 1.6767 1.5351 2.4853 3.3696 3.9646 4.0834 2.8939 2.8939 6.456 6.456 6.42 3.6844 7.905 2.576 6.7805 4.0449 5.593 1.1922 1.8508 -1.5148 1.069 -0.9555 -3.2275 -3.5928 -4.2163 -2.4456 -0.7329 0.168 1.2915 0.668 -0.332 2.2664 1.2027 -0.8666 0.6888 2.5612 2.9466 -0.3528 3.5361 3.9216 4.2163 -2.7286 -3.0638 -4.0031 -4.7608 -4.4138 -2.9105 -2.1224 0.5546 -0.2185 1.8226 -1.4866 2.1395 2.7639 -0.6649 1.7584 3.7189 4.3433 4.8208 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 15 15 16 17 18 19 20 22 23 14 16 17 19 20 18 21 21 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 664 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B2000040000000000000000001800000000000000304000000400000000010000001C02040800000D0AC11804310082100000A003266264008200012000002888003804980860228091119420086080008888071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-chloro-N-(cyclopropylmethyl)-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-imine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-chloro-N-(cyclopropylmethyl)-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-imine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-chloro-<I>N</I>-(cyclopropylmethyl)-4-hydroxy-5-phenyl-3<I>H</I>-1,4-benzodiazepin-2-imine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-chloro-N-(cyclopropylmethyl)-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-imine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-chloranyl-N-(cyclopropylmethyl)-4-oxidanyl-5-phenyl-3H-1,4-benzodiazepin-2-imine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-ylidene)-(cyclopropylmethyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H18ClN3O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)23(24)12-18(22-17)21-11-13-6-7-13/h1-5,8-10,13,24H,6-7,11-12H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CDAZYPQZWWYWDX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.1138399 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H18ClN3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC1CN=C2CN(C(=C3C=C(C=CC3=N2)Cl)C4=CC=CC=C4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC1CN=C2CN(C(=C3C=C(C=CC3=N2)Cl)C4=CC=CC=C4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 48.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.1138399 24 0 0 0 0 0 0 0 1 1