24001488 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 4 4 5 6 6 6 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 7 7 9 25 5 10 5 6 7 22 8 11 23 24 12 13 10 14 15 21 26 18 27 19 28 16 29 17 30 17 31 32 20 33 20 34 35 36 37 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 4 5 6 7 22 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 34 35 36 37 4.3104 5.9088 5.9088 4.5 4.9339 3.5 4.9339 4.3104 6.6906 6.6906 3 4.6757 3.3216 7.5846 7.5846 8.4906 8.4906 4.0522 2.6981 3.0634 2 4.1701 2.9174 3.6077 6.0468 3.31 5.2888 3.095 7.5774 7.5774 9.0264 9.0264 4.2788 2.085 2.6768 1.69 1.69 2.5166 1.9573 -0.2897 0.8338 -0.0672 0.8338 1.7348 -0.849 1.3338 0.3338 1.6998 -1.7799 -0.7 1.8684 -0.2009 1.3546 0.313 -2.5617 -1.4818 -2.4127 1.6998 1.3587 0.6217 0.2232 2.5617 2.2367 -1.8723 -0.1228 2.4884 -0.8208 1.6667 0.0009 -3.1389 -1.3894 -2.8974 2.2367 1.1629 3 8 8 8 8 8 8 8 8 8 8 8 8 4 8 8 9 9 10 12 13 14 15 16 18 19 6 12 13 10 14 15 18 19 16 17 17 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 423 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B2000000000000000000000000000000000000000306000000400000000014000001E00100000000D0881980030C082C00000A803257254008200002102000888013074980860B2C09191942008609400C8C8071888C08E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-allyl-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 4-phenyl-3-prop-2-enyl-1,3-dihydro-1,5-benzodiazepin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-phenyl-3-prop-2-enyl-1,3-dihydro-1,5-benzodiazepin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-phenyl-3-prop-2-enyl-1,3-dihydro-1,5-benzodiazepin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-phenyl-3-prop-2-enyl-1,3-dihydro-1,5-benzodiazepin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-allyl-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H16N2O/c1-2-8-14-17(13-9-4-3-5-10-13)19-15-11-6-7-12-16(15)20-18(14)21/h2-7,9-12,14H,1,8H2,(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GWZMKGAIKNHGRK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 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 C=CCC1C(=NC2=CC=CC=C2NC1=O)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCC1C(=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 2021.05.07 276.126263138 21 1 0 1 0 0 0 0 1 -1