54705756 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 8 8 7 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 3 3 3 4 4 4 5 5 6 6 7 7 7 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 5 9 13 7 8 9 6 11 8 12 10 21 22 16 17 14 23 15 24 25 26 27 15 28 29 18 30 19 31 20 33 20 34 35 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 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 4.666 6.3981 4.666 5.5321 3.8 3.8 6.3981 4.666 5.5321 7.2641 2.9061 2.9061 4.666 2 2 7.2641 8.1301 8.1301 8.9962 8.9962 6.7966 5.9996 2.9132 2.9132 4.046 4.666 5.286 1.4643 1.4643 6.7272 8.1301 4.1291 8.1301 9.5331 9.5331 1.845 -1.155 -1.155 0.345 -0.655 0.345 0.845 0.845 -0.655 0.345 -1.1897 0.8797 -2.155 -0.6758 0.3658 -0.655 0.845 -1.155 0.345 -0.655 1.32 1.32 -1.8096 1.4996 -2.155 -2.775 -2.155 -0.9879 0.6779 -0.965 1.465 2.155 -1.775 0.655 -0.965 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 6 10 10 11 12 14 16 17 18 19 5 9 8 9 6 11 8 12 16 17 14 15 15 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 409 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 1 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 00000371C07A3000000000000000000000000000000000000000306080000000000000814000001E00000800000C0C81980432C083000200880225525000820000212200088801086CC8082632C0919184700866C601C8D90798C8A08E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-4-hydroxy-1-methyl-quinolin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-1-methyl-3-(phenylmethyl)-2-quinolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-4-hydroxy-1-methylquinolin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-4-hydroxy-1-methylquinolin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-4-oxidanyl-3-(phenylmethyl)quinolin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-4-hydroxy-1-methyl-carbostyril InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H15NO2/c1-18-15-10-6-5-9-13(15)16(19)14(17(18)20)11-12-7-3-2-4-8-12/h2-10,19H,11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OHIJOFZMPLWASO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 265.110278721 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H15NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 265.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=CC=CC=C2C(=C(C1=O)CC3=CC=CC=C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=CC=CC=C2C(=C(C1=O)CC3=CC=CC=C3)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 40.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 265.110278721 20 0 0 0 0 0 0 0 1 -1