4887378 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 9 8 8 8 7 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 2 2 3 3 4 5 5 6 6 7 7 8 8 8 9 11 11 12 13 13 14 15 15 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 24 25 5 13 11 15 16 9 10 9 16 10 35 10 12 16 14 12 18 26 14 20 27 17 19 21 22 19 28 29 30 31 32 23 33 24 34 25 36 25 37 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 8 10 16 12 11 26 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 2.181 9.301 4.7861 5.7567 8.3548 7.4888 7.4888 6.6227 8.3548 7.4888 4.8907 5.7567 9.8846 9.301 3.808 6.6227 3.4013 3.9771 3.308 10.8846 3.989 2.4067 3.5823 2 2.5878 5.7567 9.4936 3.8482 2.6914 10.8846 11.5046 10.8846 4.6056 2.0423 6.9518 3.9467 1.3834 3.3333 -1.828 -0.5288 -0.0233 -1.5233 -0.0233 -3.0233 -1.5233 -0.5233 -2.0233 -1.5233 -2.0233 -1.0233 -0.2186 -0.3209 -0.5233 0.5927 -1.93 -1.1869 -1.0233 1.4017 0.6972 2.3152 1.6107 2.4198 -2.6433 0.3707 -2.5365 -1.2517 -1.6433 -1.0233 -0.4033 1.3369 0.1956 -3.3333 2.8168 1.6756 8 8 1 8 8 8 8 8 8 8 8 8 3 3 8 11 15 17 17 18 21 22 23 24 11 15 12 18 19 21 22 19 23 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 692 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371C07B310000000000000000000000000000012200000030400000000000004001C000001F00140000000C04819808330482500440A802A3723400820801A420002988013608D80C263A847D1A863920A4C01188A98788C8F08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[[5-(4-fluorophenyl)-2-furyl]methylene]-7-imino-2-methyl-isoxazolo[2,3-a]pyrimidin-5-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[[5-(4-fluorophenyl)-2-furanyl]methylidene]-7-imino-2-methyl-5-isoxazolo[2,3-a]pyrimidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-azanylidene-6-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[[5-(4-fluorophenyl)-2-furyl]methylene]-7-imino-2-methyl-isoxazolo[2,3-a]pyrimidin-5-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H12FN3O3/c1-10-8-16-21-18(23)14(17(20)22(16)25-10)9-13-6-7-15(24-13)11-2-4-12(19)5-3-11/h2-9,20H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QOPADCBGWAWBCM-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 2021.05.07 337.08626942 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H12FN3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=NC(=O)C(=CC3=CC=C(O3)C4=CC=C(C=C4)F)C(=N)N2O1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=NC(=O)C(=CC3=CC=C(O3)C4=CC=C(C=C4)F)C(=N)N2O1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.08626942 25 0 0 0 1 0 1 0 1 -1