70698653 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 41 42 43 44 45 46 47 9 9 9 8 7 7 7 6 6 6 6 6 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 1 1 1 2 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 24 25 26 27 27 28 28 30 31 31 31 29 29 29 18 31 8 9 14 10 12 11 14 10 11 12 16 13 15 17 20 21 32 22 23 19 33 18 34 19 35 25 36 26 37 27 38 28 39 25 26 29 40 41 30 42 30 43 44 45 46 47 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 9.1174 8.7514 7.3854 8.9034 5.3853 7.1174 3.8555 5.3853 6.2514 6.2514 4.4391 7.1174 6.7514 4.4391 3.6949 6.2353 8.0274 8.0354 7.1333 6.2514 7.7514 3.901 2.7443 7.7514 6.7514 8.2514 3.1567 2 8.2514 2.2062 8.9072 4.2465 5.6948 8.5607 7.131 5.6314 8.0614 4.4904 2.6164 6.4414 8.8714 3.2846 1.4107 1.7448 9.5272 8.9096 8.2872 -3.0716 -4.4376 -4.0716 3.4376 1.3925 0.3925 0.8925 0.3925 1.8925 -0.1075 0.0878 1.3925 -0.9735 1.6972 -0.5801 2.934 1.8993 2.9409 3.4618 -1.8396 -0.9735 -1.5586 -0.2694 -2.7055 -2.7056 -1.8396 -2.2264 -0.9373 -3.5716 -1.9158 4.4376 2.2866 3.2378 1.5832 4.0818 -1.8396 -0.4366 -1.7512 0.3373 -3.2425 -1.8396 -2.8331 -0.7447 -2.3299 4.4352 5.0576 4.44 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 6 6 7 7 8 8 9 9 12 13 13 15 15 16 17 18 20 21 22 23 24 24 27 28 8 9 14 10 12 11 14 10 11 12 16 17 20 21 22 23 19 18 19 25 26 27 28 25 26 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 603 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371E07B21800000000000000000000000000001600000003C60C1000000000058B1F400001F00000000000C0C819E1637D6B70C1C00A0032463640082882D3132A009D8203E7C988C6EE2C4F9DB9434286EC01BC8E827B0D0C30E40400002000000208080000400000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-methoxy-3-phenyl-4-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]quinoxaline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-methoxy-3-phenyl-4-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]quinoxaline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-methoxy-3-phenyl-4-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]quinoxaline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-methoxy-3-phenyl-4-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]quinoxaline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-methoxy-3-phenyl-4-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]quinoxaline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-methoxy-3-phenyl-4-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]quinoxaline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H16F3N3O/c1-31-18-11-12-20-19(13-18)29-22(16-7-9-17(10-8-16)24(25,26)27)23-21(28-14-30(20)23)15-5-3-2-4-6-15/h2-14H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RYODDMFGSLUAIZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.12454663 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H16F3N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)N3C=NC(=C3C(=N2)C4=CC=C(C=C4)C(F)(F)F)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)N3C=NC(=C3C(=N2)C4=CC=C(C=C4)C(F)(F)F)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 39.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.12454663 31 0 0 0 0 0 0 0 1 -1