53355472 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 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 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 21 21 22 10 7 10 23 5 8 11 18 19 6 9 10 11 8 12 13 14 15 24 16 25 17 26 20 27 21 28 17 29 30 31 32 33 34 35 36 22 37 22 38 39 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 6 5 10 11 4 24 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 4.5161 6.1145 6.1145 2.766 5.1396 4.7057 6.8964 6.8964 5.1646 5.1396 3.7057 7.7903 7.7903 4.3112 6.0428 8.6964 8.6964 2 2.5925 4.3362 6.0678 5.2144 6.2525 3.3957 7.7832 7.7832 3.7667 6.5719 9.2321 9.2321 2.3986 1.5251 1.6014 1.9819 2.4848 3.203 3.8071 6.6122 5.2299 2.7688 2.2095 -0.0374 0.744 0.1851 1.086 1.586 0.586 -0.8146 1.987 1.086 2.1207 0.0514 -1.336 -1.2928 1.6069 0.5652 1.3868 -0.2408 -2.3357 -2.2925 -2.814 2.814 1.623 2.7407 -0.5686 -1.0395 -0.9695 1.9189 0.2532 1.8618 1.7854 0.9119 -0.1332 -0.8514 -0.3485 -2.659 -2.5891 -3.4338 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 9 9 12 13 14 15 16 20 21 8 12 13 14 15 16 17 20 21 17 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 475 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371E07B2000000000000000000000000000000000000000306000000400000000014000001E00100000000C08C1980432C083C00000A803257654008200002102000888012874D80860B2C09191942008609400C8C8C71888808E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-3-(dimethylaminomethylene)-4-phenyl-1H-1,5-benzodiazepin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-3-(dimethylaminomethylidene)-4-phenyl-1H-1,5-benzodiazepin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>E</I>)-3-(dimethylaminomethylidene)-4-phenyl-1<I>H</I>-1,5-benzodiazepin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-3-(dimethylaminomethylidene)-4-phenyl-1H-1,5-benzodiazepin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-3-(dimethylaminomethylidene)-4-phenyl-1H-1,5-benzodiazepin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-3-(dimethylaminomethylene)-4-phenyl-1H-1,5-benzodiazepin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H17N3O/c1-21(2)12-14-17(13-8-4-3-5-9-13)19-15-10-6-7-11-16(15)20-18(14)22/h3-12H,1-2H3,(H,20,22)/b14-12+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CMFLCJMDDAVALK-WYMLVPIESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.137162174 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H17N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C=C1C(=NC2=CC=CC=C2NC1=O)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)/C=C/1\C(=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 44.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.137162174 22 0 0 0 1 1 0 0 1 -1