24084440 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 8 7 7 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 2 2 2 3 3 4 4 4 4 5 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 6 6 9 24 5 10 5 6 7 20 8 21 22 23 12 13 10 11 14 15 25 17 26 18 27 16 28 16 29 30 19 31 19 32 33 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 4 5 6 7 20 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 3.6123 5.2107 5.2107 3.8019 4.2358 4.2358 2.8019 3.6123 5.9926 5.9926 6.8865 2.6235 3.9777 6.8865 7.7926 7.7926 2 3.3542 2.3653 3.4721 2.8019 2.1819 2.8019 5.3487 6.8793 2.397 4.5907 6.8793 8.3283 8.3283 1.3869 3.5807 1.9788 2.5166 1.9573 -0.2897 0.8338 -0.0672 1.7348 0.8338 -0.849 1.3338 0.3338 1.8684 -0.7 -1.7799 -0.2009 1.3546 0.313 -1.4818 -2.5617 -2.4127 1.3587 1.4538 0.8338 0.2138 2.5617 2.4884 -0.1228 -1.8723 -0.8208 1.6667 0.0009 -1.3894 -3.1389 -2.8974 3 8 8 8 8 8 8 8 8 8 8 8 8 4 8 8 9 9 10 11 12 13 14 15 17 18 7 12 13 10 11 14 15 17 18 16 16 19 19 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 371 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B2000000000000000000000000000000000000000306000000400000000014000001E00100000000D0881980032C082C00000A803257254008200002102000888013074980860B2C09191942008609400C8C8071888C08E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-4-phenyl-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 3-methyl-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H14N2O/c1-11-15(12-7-3-2-4-8-12)17-13-9-5-6-10-14(13)18-16(11)19/h2-11H,1H3,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FANCNBCJXSUBLU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.110613074 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H14N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(=NC2=CC=CC=C2NC1=O)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(=NC2=CC=CC=C2NC1=O)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 2021.05.07 250.110613074 19 1 0 1 0 0 0 0 1 -1