9419 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 8 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 21 22 22 22 11 5 6 11 7 9 14 8 21 22 8 23 24 7 12 13 25 26 10 15 11 16 17 27 18 28 29 30 31 19 32 20 33 18 34 35 20 36 37 38 39 40 41 42 43 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 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 43 5.8169 4.383 4.883 4.0786 3.9491 3.7595 3.982 4.5125 5.784 6.0065 5.383 2.769 3.2295 4.883 6.5365 6.997 2 2.2318 7.5342 7.766 4.6419 3.0814 3.5053 3.4457 4.9563 5.0159 2.638 3.3744 4.263 4.883 5.503 6.3916 7.128 1.4083 1.7789 7.9871 8.3578 5.1542 4.9912 4.1296 3.1277 2.4631 3.035 0.7691 -0.1319 -2.3225 2.4963 0.7691 -0.9137 -1.8886 1.5953 -1.8886 -0.9137 -0.1319 -0.5914 -2.6088 -3.3225 -2.6088 -0.5914 -1.2939 -2.3095 -2.3095 -1.294 3.3225 2.571 1.202 0.4072 1.1624 1.9572 0.0146 -3.2116 -3.3225 -3.9425 -3.3225 -3.2116 0.0146 -1.1089 -2.7329 -2.733 -1.109 2.9733 3.8348 3.6718 3.1893 2.6174 1.9528 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 9 9 10 12 13 15 16 17 19 7 12 13 10 15 16 17 18 19 20 18 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 398 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 00000371E07B2000000000000000000000000000000000000000306000000580000000014000001E00000000000C08C1980432C0830000008802255250008200002502000888010874C808607AC0D591942188608600C8C9C71888008E00000000000200200000000000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-(dimethylamino)ethyl]-11-methyl-benzo[b][1,4]benzodiazepin-6-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-(dimethylamino)ethyl]-11-methyl-6-benzo[b][1,4]benzodiazepinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-(dimethylamino)ethyl]-11-methyl-benzo[b][1,4]benzodiazepin-6-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-(dimethylamino)ethyl]-11-methyl-benzo[b][1,4]benzodiazepin-6-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H21N3O/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22/h4-11H,12-13H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QPGGEKPRGVJKQB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 295.168462302 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H21N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 295.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=CC=CC=C2C(=O)N(C3=CC=CC=C31)CCN(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=CC=CC=C2C(=O)N(C3=CC=CC=C31)CCN(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 295.168462302 22 0 0 0 0 0 0 0 1 -1