66836277 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 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 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 6 7 7 7 8 8 8 9 10 11 11 12 13 13 15 15 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 29 29 30 10 17 12 23 14 24 9 16 20 45 46 25 51 52 9 10 11 13 15 12 31 14 14 32 16 33 34 18 19 21 35 22 36 21 22 37 38 39 40 41 42 43 44 26 27 28 47 29 48 30 49 30 50 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 4.0408 4.1005 0.62 0.62 4.112 7.5412 4.0408 3.2181 3.2181 4.112 2.3521 1.486 2.3521 1.486 5.0181 5.0181 4.9606 5.8324 4.9491 6.681 6.6926 5.8093 0.62 0.62 4.0408 4.9069 3.1748 4.9069 3.1748 4.0408 2.3521 2.3521 5.5538 5.5538 5.8396 4.4086 7.2331 5.8021 1.24 0.62 0 0 0.62 1.24 7.534 8.0817 5.4438 2.6379 5.4438 2.6379 4.5778 3.5039 0 10.9776 9.943 7.943 7.9084 13.0175 4 9.443 8.443 9.9777 9.943 9.443 7.943 8.443 9.4638 8.4222 11.4876 10.9976 12.4875 12.5075 11.5076 12.9975 10.943 6.943 3 2.5 2.5 1.5 1.5 1 10.563 7.323 9.7759 8.1101 10.3777 12.7913 11.2038 13.6175 10.943 11.563 10.943 6.943 6.323 6.943 13.6375 12.7138 2.81 2.81 1.19 1.19 4.31 4.31 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 8 8 8 9 10 11 12 13 15 17 17 18 19 20 20 25 25 26 27 28 29 9 16 9 10 11 13 15 12 14 14 16 18 19 21 22 21 22 26 27 28 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 414 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B31000000000000000000000000000000000000003C60C1000000000000B1F400001F00100000000C0CC19E0E3EC6F2481400A0033467440082882031222008D8203EEC980D26E2C4B19B86382AE6D019CAE807F0F0BF0E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(6,7-dimethoxy-4-quinolyl)oxy]aniline;4-fluoroaniline IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(6,7-dimethoxy-4-quinolinyl)oxy]aniline;4-fluoroaniline IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;4-fluoroaniline IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;4-fluoroaniline IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;4-fluoranylaniline IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[(6,7-dimethoxy-4-quinolyl)oxy]phenyl]amine;(4-fluorophenyl)amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H16N2O3.C6H6FN/c1-20-16-9-13-14(10-17(16)21-2)19-8-7-15(13)22-12-5-3-11(18)4-6-12;7-5-1-3-6(8)4-2-5/h3-10H,18H2,1-2H3;1-4H,8H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NGRZMRGYECEMTH-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.16451973 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H22FN3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)N.C1=CC(=CC=C1N)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)N.C1=CC(=CC=C1N)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 92.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.16451973 30 0 0 0 0 0 0 0 2 -1