27505984 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 8 8 7 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 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 23 24 13 10 11 12 21 24 8 10 11 11 12 25 13 14 10 12 15 16 17 26 19 27 18 28 18 29 30 20 31 21 32 22 23 33 24 34 35 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 9 10 12 15 19 27 1 1 19 15 31 20 32 21 2 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 6.1808 6.1808 9.6448 7.9128 3.4782 7.9128 8.7788 7.9128 7.0468 7.0468 8.7788 7.9128 7.0468 8.7788 6.1808 7.0468 8.7788 7.9128 5.3147 4.4487 3.5827 2.6691 2 2.5 9.3158 9.3158 6.1808 6.5098 9.3158 7.9128 5.3147 4.4487 2.5402 1.3834 2.2478 -1 -0 0 3 0.5055 0 1.5 -1 1.5 0.5 0.5 2 -1.5 -1.5 2 -2.5 -2.5 -3 1.5 2 1.5 1.9067 1.1636 0.2976 1.81 -1.19 2.62 -2.81 -2.81 -3.62 0.88 2.62 2.5132 1.2284 -0.2688 8 8 8 8 8 8 8 8 8 8 8 5 5 8 8 13 14 16 17 21 22 23 21 24 13 14 16 17 18 18 22 23 24 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 601 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B39000000000000000000000000000001200000003C400000000000000001C000001F00100000000C0CA1900A31C483C004408802AD52D000820800252200088801066CC88C263ACCF59B863928ECC533C8E9A79800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-1-(2-fluorophenyl)-5-[(E)-3-(2-furyl)prop-2-enylidene]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-1-(2-fluorophenyl)-5-[(E)-3-(2-furanyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>Z</I>)-1-(2-fluorophenyl)-5-[(<I>E</I>)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-1-(2-fluorophenyl)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-1-(2-fluorophenyl)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-1-(2-fluorophenyl)-5-[(E)-3-(2-furyl)prop-2-enylidene]barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H11FN2O4/c18-13-8-1-2-9-14(13)20-16(22)12(15(21)19-17(20)23)7-3-5-11-6-4-10-24-11/h1-10H,(H,19,21,23)/b5-3+,12-7- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FQXKONSZZGCYKY-FMVMLBDOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.07028500 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H11FN2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)N2C(=O)C(=CC=CC3=CC=CO3)C(=O)NC2=O)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)N2C(=O)/C(=C\C=C\C3=CC=CO3)/C(=O)NC2=O)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 79.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.07028500 24 0 0 0 2 2 0 0 1 -1