71272 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 35 17 8 7 7 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 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 18 19 19 20 20 20 21 21 22 22 23 17 18 9 20 6 8 12 7 11 7 9 24 25 26 10 13 27 28 11 14 15 29 30 31 16 32 17 33 18 19 17 34 21 22 35 36 37 38 23 39 23 40 41 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 6 4 7 9 24 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 8.6567 7.1219 2.6235 5.2107 4.2358 4.2358 3.8019 5.9926 3.6123 5.9926 5.2107 5.4333 6.8865 6.8865 5.4333 7.7926 7.7926 6.3888 4.7002 2 6.6114 4.9227 5.8783 4.4406 3.3172 3.3172 3.4149 4.1568 4.8288 5.5712 6.0377 6.8793 6.8793 8.3283 4.1078 1.5153 1.6134 2.4847 7.2038 4.4682 6.0163 0.1578 0.8467 -2.4001 -1.9898 0.0346 -1.7673 -0.8663 -1.3663 -2.5491 -0.3663 0.2571 -2.9648 -1.901 0.1683 1.2321 -1.3872 -0.3455 1.5268 1.9122 -3.1819 2.5018 2.8872 3.1819 -2.3525 -0.4798 -1.2529 -3.1369 -2.8457 -3.1027 -3.5692 -2.8268 -2.521 0.7883 -1.6992 1.7295 -2.7954 -3.6667 -3.5685 2.6845 3.3089 3.7864 3 8 8 8 8 8 8 8 8 8 8 8 8 6 8 8 10 13 14 15 15 16 18 19 21 22 9 10 13 14 16 17 18 19 17 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 433 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 0 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 00000371E07B2000041000000000000000000000000000000000306000000400000000014000001E0240000001AC2AE1982632C083000400A003246244008200002107040888002866B80A60A2C19391952008628000D8CA171080C00E00002010000300000000402000060000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-bromanyl-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H18BrClN2O/c1-22-13(11-23-2)10-21-18(14-5-3-4-6-16(14)20)15-9-12(19)7-8-17(15)22/h3-9,13H,10-11H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WABYCCJHARSRBH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.02910 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H18BrClN2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 393.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C(CN=C(C2=C1C=CC(=C2)Br)C3=CC=CC=C3Cl)COC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C(CN=C(C2=C1C=CC(=C2)Br)C3=CC=CC=C3Cl)COC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 24.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.02910 23 1 0 1 0 0 0 0 1 -1