2818 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 7 7 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 23 22 6 7 10 8 9 12 10 14 35 13 16 8 24 25 9 26 27 28 29 30 31 11 13 15 32 33 34 17 16 18 19 36 21 20 37 22 38 20 39 41 23 40 23 42 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 2 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 8.7204 3.9491 3.0814 5.383 4.883 2.9519 4.5125 2.518 4.0786 4.383 3.7595 2.6475 3.982 6.0065 2.769 5.784 3.2295 6.997 2 2.2318 6.5365 7.766 7.5342 2.3551 3.0137 4.9563 5.0159 2.0742 2.0146 4.6754 4.0168 3.2061 2.3785 2.0889 5.652 2.638 3.3744 7.128 1.4083 6.3916 1.7789 7.9871 -1.4271 0.3375 2.1394 -0.5635 -2.7541 0.4122 1.1637 1.3132 2.0647 -0.5635 -1.3453 3.0404 -2.3202 -1.3453 -1.023 -2.3202 -3.0404 -1.023 -1.7255 -2.741 -3.0404 -1.7256 -2.7411 0.2443 -0.2047 0.7308 1.5257 1.7461 0.9513 2.2326 2.6816 3.3094 3.599 2.7714 -0.0049 -0.4169 -3.6432 -0.417 -1.5405 -3.6432 -3.1645 -3.1645 8 8 8 8 8 8 8 8 8 8 8 8 11 11 13 14 14 15 16 17 18 19 21 22 13 15 17 16 18 19 21 20 22 20 23 23 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 584 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B80000400000000000000000000000000000000003C4080000400000000010000001C02100000000C0AC1102433C083C00000A00324624400820000210700088800387698886022C19391942008689002C8C8271000000000004000020000200000800004000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-chloro-6-(4-methylpiperazin-1-yl)-5H-benzo[b][1,4]benzodiazepine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-chloro-6-(4-methyl-1-piperazinyl)-5H-benzo[b][1,4]benzodiazepine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-chloro-6-(4-methylpiperazin-1-yl)-5<I>H</I>-benzo[b][1,4]benzodiazepine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-chloro-6-(4-methylpiperazin-1-yl)-5H-benzo[b][1,4]benzodiazepine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-chloranyl-6-(4-methylpiperazin-1-yl)-5H-benzo[b][1,4]benzodiazepine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-chloro-6-(4-methylpiperazino)-5H-benzo[b][1,4]benzodiazepine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZUXABONWMNSFBN-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.1298243 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H19ClN4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 30.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.1298243 23 0 0 0 0 0 0 0 1 -1