66486859 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 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 2 2 2 3 3 4 4 5 6 6 6 6 7 8 8 9 9 11 11 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 10 4 10 25 5 7 5 8 11 7 10 22 23 13 9 24 12 14 12 26 27 15 28 29 30 31 16 32 17 18 19 33 20 34 21 35 21 36 37 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 13 7 28 15 32 16 2 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 5.2246 6.8231 6.8231 7.6049 7.6049 5.4142 5.8481 8.4988 9.4049 5.8481 8.4988 9.4049 5.2246 10.269 4.2358 3.6123 2.6235 3.9777 2 3.3542 2.3653 4.9295 4.9295 8.4917 6.961 8.4917 9.9406 5.4512 10.5811 10.8047 9.9569 4.0093 2.397 4.5907 1.3869 3.5807 1.9788 2.833 2.2737 0.0267 1.6502 0.6502 1.1502 0.2492 2.1848 1.671 2.0511 0.1155 0.6294 -0.5326 2.1743 -0.3836 -1.1654 -1.0164 -2.0963 -1.7982 -2.8781 -2.7291 1.5367 0.7636 2.8048 2.8781 -0.5044 0.3173 -1.1098 1.6386 2.4864 2.7101 0.1936 -0.4392 -2.1887 -1.7058 -3.4553 -3.2138 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 8 9 11 16 16 17 18 19 20 5 8 11 9 12 12 17 18 19 20 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 435 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B2000000000000000000000000000000000000000306000000400000000014000001E00100000000C0881980032C082C00000A80325725400820000210200088801307498086032C09191942008609400C8C8071080000E08000040000000201000008000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-methyl-4-[(E)-styryl]-1,3-dihydro-1,5-benzodiazepin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-methyl-4-[(E)-2-phenylethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-methyl-4-[(<I>E</I>)-2-phenylethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-methyl-4-[(E)-2-phenylethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-methyl-4-[(E)-2-phenylethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-methyl-4-[(E)-styryl]-1,3-dihydro-1,5-benzodiazepin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H16N2O/c1-13-7-10-16-17(11-13)20-18(21)12-15(19-16)9-8-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,21)/b9-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FOKKBDNZTDRMGB-CMDGGOBGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.126263138 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H16N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)N=C(CC(=O)N2)C=CC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)N=C(CC(=O)N2)/C=C/C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 41.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.126263138 21 0 0 0 1 1 0 0 1 -1