54712870 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 8 8 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 2 3 3 3 4 4 4 5 6 6 6 8 8 9 9 9 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 7 35 10 5 10 24 5 7 8 11 7 9 10 13 15 14 22 23 12 25 13 16 26 17 18 27 28 29 30 31 32 19 33 20 34 21 36 21 37 38 1 1 2 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 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 5.5301 7.2622 5.5301 4.6641 4.6641 6.3961 5.5301 3.7702 7.2622 6.3961 3.7702 2.8641 2.8641 8.1282 3.7817 2 8.9942 8.1282 9.8602 8.9942 9.8602 7.6607 6.8636 5.5301 3.7773 2.3284 4.4017 3.7889 3.1618 1.6879 1.4643 2.3121 8.9942 7.5913 6.0671 10.3972 8.9942 10.3972 1.655 -1.345 -1.345 0.155 -0.845 0.155 0.655 0.6897 0.655 -0.845 -1.3797 -0.8658 0.1758 0.155 1.6896 -1.3692 0.655 -0.845 0.155 -1.345 -0.845 1.13 1.13 -1.965 -1.9996 0.4879 1.6824 2.3096 1.6968 -0.8334 -1.6812 -1.9049 1.275 -1.155 1.965 0.465 -1.965 -1.155 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 4 5 6 6 8 11 12 14 14 17 18 19 20 5 10 5 7 8 11 7 10 13 12 13 17 18 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 437 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3000000000000000000000000000000000000000306080000000000000814000001E00100800000C0C81980032C082C00200880225525000820000212200088801006CC8082632C0919184700866D401C8D90798C8F08EC0000240001200008000048000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-4-hydroxy-5,7-dimethyl-1H-quinolin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-5,7-dimethyl-3-(phenylmethyl)-1H-quinolin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-4-hydroxy-5,7-dimethyl-1<I>H</I>-quinolin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-4-hydroxy-5,7-dimethyl-1H-quinolin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dimethyl-4-oxidanyl-3-(phenylmethyl)-1H-quinolin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-4-hydroxy-5,7-dimethyl-carbostyril InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H17NO2/c1-11-8-12(2)16-15(9-11)19-18(21)14(17(16)20)10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H2,19,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RIPOTLUKUNMXRC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.125928785 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H17NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C2C(=C1)NC(=O)C(=C2O)CC3=CC=CC=C3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C2C(=C1)NC(=O)C(=C2O)CC3=CC=CC=C3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.125928785 21 0 0 0 0 0 0 0 1 -1