68954326 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 9 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 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 6 6 7 7 7 8 8 9 10 10 11 12 12 13 14 15 16 16 17 17 17 18 18 19 20 20 22 22 22 23 23 24 24 25 25 26 26 27 27 27 28 21 11 17 13 27 5 9 15 19 21 8 9 10 12 15 14 11 29 13 16 19 14 30 31 18 32 20 33 34 21 22 35 23 24 36 37 38 25 39 26 40 28 41 28 42 43 44 45 46 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 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 8.9099 5.4641 5.4641 8.9561 9.8622 8.0612 8.0622 8.9561 8.0622 7.1962 6.3301 8.9446 6.3301 7.1962 9.8622 9.8047 4.5981 9.7932 8.0728 3.732 8.9214 10.6534 2.866 3.732 2 2.866 5.4641 2 7.1962 7.1962 10.3979 10.3452 4.1996 4.9966 7.5395 10.9696 11.1867 10.3372 2.866 4.269 1.4631 2.866 4.8441 5.4641 6.0841 1.4631 3.5172 -0.5172 -2.5172 -2.5519 -2.038 2.0073 -1.0172 -0.4825 -2.0172 -0.5172 -1.0172 0.5174 -2.0172 -2.5172 -0.9964 1.0274 -1.0172 2.0273 1.0074 -0.5172 2.5173 2.5373 -1.0172 0.4828 -0.5172 0.9828 -3.5172 0.4828 0.1028 -3.1372 -0.6843 0.7236 -1.4921 -1.4921 0.6912 2.004 2.8535 3.0706 -1.6372 0.7928 -0.8272 1.6028 -3.5172 -4.1372 -3.5172 0.7928 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 6 6 7 7 7 8 9 10 11 12 12 13 16 18 20 20 23 24 25 26 5 9 15 19 21 8 9 10 15 14 11 13 16 19 14 18 21 23 24 25 26 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 490 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B31000000000000000000000000000000000000003C7881000000000000B1FC00001F00080000000C0CE19E0E3EC6F2081400A20334674400928C2031A22018D8203EEC980D26E2C4B19B86B82AE6C819CAE807B0D0F10EA0400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-benzyloxy-4-(6-fluoro-5-methyl-3-pyridyl)-7-methoxy-cinnoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(6-fluoro-5-methyl-3-pyridinyl)-7-methoxy-6-phenylmethoxycinnoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(6-fluoro-5-methylpyridin-3-yl)-7-methoxy-6-phenylmethoxycinnoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(6-fluoro-5-methylpyridin-3-yl)-7-methoxy-6-phenylmethoxycinnoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(6-fluoranyl-5-methyl-pyridin-3-yl)-7-methoxy-6-phenylmethoxy-cinnoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-benzoxy-4-(6-fluoro-5-methyl-3-pyridyl)-7-methoxy-cinnoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H18FN3O2/c1-14-8-16(11-24-22(14)23)18-12-25-26-19-10-20(27-2)21(9-17(18)19)28-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VXPIPXLDWSZUIO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 375.13830499 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H18FN3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 375.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CN=C1F)C2=CN=NC3=CC(=C(C=C32)OCC4=CC=CC=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CN=C1F)C2=CN=NC3=CC(=C(C=C32)OCC4=CC=CC=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 57.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 375.13830499 28 0 0 0 0 0 0 0 1 -1