58170291 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 57 58 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 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 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 8 9 9 10 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 22 23 23 24 24 25 25 27 28 28 29 29 30 31 31 32 32 33 34 34 34 35 35 35 26 11 16 18 34 21 35 13 22 10 30 10 11 15 9 14 36 37 17 22 19 25 13 23 24 20 28 29 18 38 26 27 20 39 21 21 40 41 42 26 43 27 44 30 45 46 31 47 32 48 49 33 50 33 51 52 53 54 55 56 57 58 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 2 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 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 57 58 5.4573 5.4804 2 2 9.793 5.492 4.5981 11.5018 10.6416 4.5981 5.492 8.061 8.9212 11.4902 3.732 6.3406 9.7698 2.866 3.732 8.9096 2.866 10.6531 7.1893 8.0726 6.3981 6.3291 7.2124 12.3504 10.6184 6.3981 12.3388 10.6069 11.4671 2 2 11.7205 12.1111 3.732 9.7626 3.732 8.3692 11.1936 7.1821 8.6131 6.9338 7.2196 12.8909 10.0851 6.9338 12.8721 10.0664 11.4599 2.62 2 1.38 1.38 2 2.62 0.7323 -1.2675 -2.3021 -4.3021 0.2824 -4.3368 -2.8021 2.3023 1.7924 -3.8021 -2.2675 0.2624 0.7724 3.3023 -2.3021 -0.7576 2.2823 -2.8021 -4.3021 1.7723 -3.8021 0.7924 0.7524 -0.7375 -2.7813 0.2424 -1.2475 3.8122 3.7922 -3.8229 4.8122 4.7922 5.3021 -1.3021 -5.3021 1.7222 2.417 -1.6821 2.9023 -4.9221 2.0761 0.4886 1.3723 -1.0413 -2.4692 -1.8675 3.5085 3.476 -4.135 5.1284 5.0959 5.9221 -1.3021 -0.6821 -1.3021 -5.3021 -5.9221 -5.3021 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 8 5 5 6 6 7 7 7 9 9 10 11 12 12 13 14 14 15 16 16 17 18 19 23 24 25 28 29 31 32 13 22 10 30 10 11 15 17 22 19 25 23 24 20 28 29 18 26 27 20 21 21 26 27 30 31 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 647 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B31000000000000000000000000000000000000003C78C1020000000000B1FC00001F00000000000C0CC19E0E3EC6F2081400A0033467440082882031222008D8203EEC980D26E2C4B19B86382AE6C019CAE807F0F0FF0E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(5-benzyl-2-pyridyl)-2-fluoro-phenoxy]-6,7-dimethoxy-quinoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-fluoro-4-[5-(phenylmethyl)-2-pyridinyl]phenoxy]-6,7-dimethoxyquinoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(5-benzylpyridin-2-yl)-2-fluorophenoxy]-6,7-dimethoxyquinoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(5-benzylpyridin-2-yl)-2-fluorophenoxy]-6,7-dimethoxyquinoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-fluoranyl-4-[5-(phenylmethyl)pyridin-2-yl]phenoxy]-6,7-dimethoxy-quinoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(5-benzyl-2-pyridyl)-2-fluoro-phenoxy]-6,7-dimethoxy-quinoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H23FN2O3/c1-33-28-16-22-25(17-29(28)34-2)31-13-12-26(22)35-27-11-9-21(15-23(27)30)24-10-8-20(18-32-24)14-19-6-4-3-5-7-19/h3-13,15-18H,14H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YEAVPIMKPFAHOI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 466.16927076 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H23FN2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 466.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC2=C(C=CN=C2C=C1OC)OC3=C(C=C(C=C3)C4=NC=C(C=C4)CC5=CC=CC=C5)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC2=C(C=CN=C2C=C1OC)OC3=C(C=C(C=C3)C4=NC=C(C=C4)CC5=CC=CC=C5)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 53.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 466.16927076 35 0 0 0 0 0 0 0 1 -1