49836969 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 9 8 7 7 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 2 3 3 3 4 4 5 5 6 7 7 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 8 5 8 11 6 7 6 10 12 8 9 15 16 13 20 21 22 23 14 24 14 25 26 17 27 18 28 19 29 19 30 1 2 1 1 1 1 2 1 2 2 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 8.9962 6.3981 4.666 4.666 3.8 3.8 5.5321 5.5321 6.3981 2.9061 4.666 2.9061 2 2 7.2641 6.3981 8.1301 7.2641 8.1301 2.9132 4.046 4.666 5.286 2.9132 1.4643 1.4643 7.2641 5.8612 8.6671 7.2641 2.25 -1.25 -1.25 0.75 -0.75 0.25 0.25 -0.75 0.75 -1.2847 -2.25 0.7847 -0.7708 0.2708 0.25 1.75 0.75 2.25 1.75 -1.9046 -2.25 -2.87 -2.25 1.4046 -1.0829 0.5829 -0.37 2.06 0.44 2.87 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 7 9 9 10 12 13 15 16 17 18 5 8 6 7 6 10 12 8 15 16 13 14 14 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 388 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0732100000000000000000000000000000000000000306080000000000000814000001F00000000000C0881980C32C083000000A803257254008200002102000888012874980860B2C09591942008608600C8C8071888808E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-fluorophenyl)-1-methyl-quinoxalin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-fluorophenyl)-1-methyl-2-quinoxalinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-fluorophenyl)-1-methylquinoxalin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-fluorophenyl)-1-methylquinoxalin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-fluorophenyl)-1-methyl-quinoxalin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-fluorophenyl)-1-methyl-quinoxalin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H11FN2O/c1-18-13-5-3-2-4-12(13)17-14(15(18)19)10-6-8-11(16)9-7-10/h2-9H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YRNGLTUDFGZMGJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 254.08554114 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H11FN2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 254.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=CC=CC=C2N=C(C1=O)C3=CC=C(C=C3)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=CC=CC=C2N=C(C1=O)C3=CC=C(C=C3)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 32.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 254.08554114 19 0 0 0 0 0 0 0 1 -1