68866361 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 48 49 50 51 52 53 54 55 56 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 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 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 17 18 19 19 20 20 21 21 22 22 23 25 26 26 28 28 29 30 30 31 31 32 33 33 33 34 34 34 24 13 19 23 33 27 34 7 11 30 18 29 32 10 14 15 11 16 17 20 21 35 36 13 18 22 28 16 37 17 38 39 40 26 24 25 24 41 25 42 23 43 27 45 27 44 29 46 47 31 48 32 49 50 51 52 53 54 55 56 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 1 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 48 49 50 51 52 53 54 55 56 5.4573 5.4804 2 2 11.4902 5.492 12.2924 8.9212 10.6416 8.061 11.5018 4.5981 5.492 8.9096 9.793 9.7698 10.6531 4.5981 6.3406 7.1893 8.0726 3.732 2.866 6.3291 7.2124 3.732 2.866 6.3981 6.3981 10.6744 10.9724 11.9724 2 2 11.7205 12.1111 8.3692 9.8001 9.7626 11.1936 7.1821 8.6131 3.732 3.732 7.2196 6.9338 6.9338 10.087 10.6022 12.331 2.62 2 1.38 1.38 2 2.62 0.96 -1.0399 -2.0745 -4.0745 3.5299 -4.1091 4.127 1.0001 2.02 0.4901 2.53 -2.5745 -2.0398 2 0.5101 2.51 1.0201 -3.5745 -0.5299 0.98 -0.5099 -2.0745 -2.5745 0.4701 -1.0198 -4.0745 -3.5745 -2.5536 -3.5953 4.1083 5.0629 5.0745 -1.0745 -5.0745 1.9499 2.6447 2.3038 -0.1098 3.1299 0.7163 1.6 -0.8136 -1.4545 -4.6945 -1.6398 -2.2416 -3.9073 3.9099 5.5602 5.5802 -1.0745 -0.4545 -1.0745 -5.0745 -5.6945 -5.0745 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 8 5 5 6 6 7 8 8 9 9 10 10 12 12 12 13 14 15 18 19 19 20 21 22 23 26 28 30 31 7 30 18 29 32 14 15 16 17 20 21 13 18 22 28 16 17 26 24 25 24 25 23 27 27 29 31 32 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 634 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B31000000000000000000000000000001600000003C60C1000000000000B1FC00001F00080000000C0CC19E0E3EC6F2081400A20334674400928C2031A22018D8203EEC980D26E2C4F1DB86BC2AE6C819CAE807F0F0FF0EE040010200024000C080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-fluoro-4-[4-(pyrazol-1-ylmethyl)phenyl]phenoxy]-6,7-dimethoxy-quinoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-fluoro-4-[4-(1-pyrazolylmethyl)phenyl]phenoxy]-6,7-dimethoxyquinoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-fluoro-4-[4-(pyrazol-1-ylmethyl)phenyl]phenoxy]-6,7-dimethoxyquinoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-fluoro-4-[4-(pyrazol-1-ylmethyl)phenyl]phenoxy]-6,7-dimethoxyquinoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-fluoranyl-4-[4-(pyrazol-1-ylmethyl)phenyl]phenoxy]-6,7-dimethoxy-quinoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-fluoro-4-[4-(pyrazol-1-ylmethyl)phenyl]phenoxy]-6,7-dimethoxy-quinoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H22FN3O3/c1-32-26-15-21-23(16-27(26)33-2)29-12-10-24(21)34-25-9-8-20(14-22(25)28)19-6-4-18(5-7-19)17-31-13-3-11-30-31/h3-16H,17H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JZZRQMYAZHDJPE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 455.16451973 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H22FN3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 455.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=CN=C2C=C1OC)OC3=C(C=C(C=C3)C4=CC=C(C=C4)CN5C=CC=N5)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=CN=C2C=C1OC)OC3=C(C=C(C=C3)C4=CC=C(C=C4)CN5C=CC=N5)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 58.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 455.16451973 34 0 0 0 0 0 0 0 1 -1