4898462 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 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 1 1 2 2 3 4 4 5 5 6 6 7 7 7 8 10 10 11 12 12 13 14 14 16 16 17 17 18 19 19 19 20 20 21 21 22 22 23 23 24 4 12 10 14 15 8 9 8 15 9 34 9 11 15 13 11 17 25 13 19 26 16 18 20 21 18 27 28 29 30 31 22 32 23 33 24 35 24 36 37 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 1 7 9 15 11 10 25 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 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 2.3356 -1.3713 -0.072 0.4335 -1.0665 0.4335 -2.5665 -1.0665 -0.0665 -1.5665 -1.0665 -1.5665 -0.5665 0.2382 0.1359 -0.0665 1.0494 -1.4733 -0.7301 -0.5665 1.8585 1.154 2.772 2.0675 2.8765 -2.1865 0.8275 -2.0797 -0.7949 -1.1865 -0.5665 0.0535 1.7936 0.6524 -2.8765 3.2736 2.1323 3.4429 8 8 1 8 8 8 8 8 8 8 8 8 2 2 7 10 14 16 16 17 20 21 22 23 10 14 11 17 18 20 21 18 22 23 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 658 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371C07B300000000000000000000000000000012200000030400000000000004001C000001E00140000000C04819800330482500440A802A3723400820801A420002988013608D80C263A847D1A863920A4C01188A98788C8F08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-imino-2-methyl-6-[(5-phenyl-2-furyl)methylene]isoxazolo[2,3-a]pyrimidin-5-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-imino-2-methyl-6-[(5-phenyl-2-furanyl)methylidene]-5-isoxazolo[2,3-a]pyrimidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-imino-2-methyl-6-[(5-phenylfuran-2-yl)methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-imino-2-methyl-6-[(5-phenylfuran-2-yl)methylidene]-[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-2-methyl-6-[(5-phenylfuran-2-yl)methylidene]-[1,2]oxazolo[2,3-a]pyrimidin-5-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-imino-2-methyl-6-[(5-phenyl-2-furyl)methylene]isoxazolo[2,3-a]pyrimidin-5-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H13N3O3/c1-11-9-16-20-18(22)14(17(19)21(16)24-11)10-13-7-8-15(23-13)12-5-3-2-4-6-12/h2-10,19H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 USRWAOOQISZBGA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.09569129 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H13N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=NC(=O)C(=CC3=CC=C(O3)C4=CC=CC=C4)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=CC=C4)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 2021.05.07 319.09569129 24 0 0 0 1 0 1 0 1 -1