54712127 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 9 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 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 9 33 10 6 10 14 8 9 10 7 12 9 13 11 22 23 17 18 15 24 16 25 26 27 28 16 29 30 19 31 20 32 21 34 21 35 1 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 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 9.8622 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 8.1301 7.2641 8.9962 8.1301 8.9962 6.7966 5.9996 2.9132 2.9132 4.046 4.666 5.286 1.4643 1.4643 8.1301 6.7272 4.1291 9.5331 8.1301 -1.155 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 0.845 -0.655 0.345 -1.155 -0.655 1.32 1.32 -1.8096 1.4996 -2.155 -2.775 -2.155 -0.9879 0.6779 1.465 -0.965 2.155 0.655 -1.775 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 7 7 11 11 12 13 15 17 18 19 20 6 10 9 10 7 12 9 13 17 18 15 16 16 19 20 21 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 440 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 00000371C07A3100000000000000000000000000000000000000306080000000000000814000001F00000800000C0C81980C32C083000200880225525000820000212200088801086CC8082632C0919184700866C601C8D90798C8A08E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-fluorophenyl)methyl]-4-hydroxy-1-methyl-quinolin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-fluorophenyl)methyl]-4-hydroxy-1-methyl-2-quinolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-fluorophenyl)methyl]-4-hydroxy-1-methylquinolin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-fluorophenyl)methyl]-4-hydroxy-1-methylquinolin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-fluorophenyl)methyl]-1-methyl-4-oxidanyl-quinolin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-fluorobenzyl)-4-hydroxy-1-methyl-carbostyril InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H14FNO2/c1-19-15-5-3-2-4-13(15)16(20)14(17(19)21)10-11-6-8-12(18)9-7-11/h2-9,20H,10H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZBPIBCRFEYRRCG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.10085685 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H14FNO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=CC=CC=C2C(=C(C1=O)CC3=CC=C(C=C3)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=CC=CC=C2C(=C(C1=O)CC3=CC=C(C=C3)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 40.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.10085685 21 0 0 0 0 0 0 0 1 -1