44142081 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 38 39 40 9 9 9 8 8 8 7 7 6 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 2 3 4 4 5 5 6 7 7 7 8 8 9 9 10 11 11 12 12 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 24 25 26 27 27 27 10 15 8 38 13 9 11 29 9 13 10 28 14 12 17 13 19 16 30 16 18 31 20 32 22 23 21 33 21 34 35 25 36 26 37 25 26 27 39 40 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 9 7 8 10 28 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 38 39 40 12.0634 12.9534 11.8543 7.3116 6.3981 4.666 4.666 5.5321 5.5321 6.3981 3.8 3.8 4.666 6.5026 7.9808 7.4808 2.9061 8.9753 2.9061 2 2 9.382 9.5631 10.9643 10.3765 10.5576 11.9588 5.5321 4.666 6.0419 7.7329 2.9132 2.9132 1.4643 1.4643 9.0176 9.3109 6.3981 10.6287 10.922 -1.8116 -0.7125 0.1774 -0.492 1.1012 2.1012 -0.8988 0.6012 -0.3988 -0.8988 -0.3988 0.6012 1.1012 -1.8933 -1.2352 -2.1012 -0.9334 -1.1307 1.1359 -0.4196 0.622 -0.2171 -1.9397 -0.9216 -0.1126 -1.8352 -0.8171 -1.0188 -1.5188 -2.3082 -2.6676 -1.5534 1.7558 -0.7317 0.9341 0.2845 -2.5061 1.7212 0.4538 -2.3367 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 9 10 11 11 12 14 15 17 18 18 19 20 22 23 24 24 10 15 10 14 12 17 19 16 16 20 22 23 21 21 25 26 25 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 551 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371C07B31800000000000000000000000000001200000003C6080000000000000B1D000001F00140800000C0CC1981431C482D004408802A55250008208002522002888818E6CC88E263AC4F5BB8739A8ECD713D8E9E798D9F28E40000000000200008000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-hydroxy-2-[5-[4-(trifluoromethyl)phenyl]-2-furyl]-1,2-dihydroquinazolin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-hydroxy-2-[5-[4-(trifluoromethyl)phenyl]-2-furanyl]-1,2-dihydroquinazolin-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-hydroxy-2-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydroquinazolin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-hydroxy-2-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydroquinazolin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-oxidanyl-2-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydroquinazolin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-hydroxy-2-[5-[4-(trifluoromethyl)phenyl]-2-furyl]-1,2-dihydroquinazolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H13F3N2O3/c20-19(21,22)12-7-5-11(6-8-12)15-9-10-16(27-15)17-23-14-4-2-1-3-13(14)18(25)24(17)26/h1-10,17,23,26H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RPXPIKPBDXXDBD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.08782677 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H13F3N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=O)N(C(N2)C3=CC=C(O3)C4=CC=C(C=C4)C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=O)N(C(N2)C3=CC=C(O3)C4=CC=C(C=C4)C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 65.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.08782677 27 1 0 1 0 0 0 0 1 -1