9594974 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 9 8 7 7 7 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 2 3 3 4 4 4 5 6 6 6 7 8 9 9 10 10 11 12 12 13 14 15 15 15 16 16 16 17 18 18 19 19 20 20 20 21 21 22 22 23 13 20 7 11 5 8 28 17 7 8 9 12 10 13 24 11 25 15 14 26 14 27 29 30 31 17 18 19 32 21 33 22 34 35 36 37 23 38 23 39 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 5 -1 4 17 16 32 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 10.7282 2.868 6.3981 6.3981 7.2641 5.532 5.532 6.3981 4.6381 7.2641 7.2641 4.6381 3.732 3.732 8.1301 8.1301 7.2641 8.9962 8.1301 2 9.8622 8.9962 9.8622 4.6453 7.801 4.6453 3.1963 5.8611 7.8201 8.6671 8.4401 6.7272 8.9962 7.5932 1.6921 1.4619 2.3079 10.3991 8.9962 3.2673 -1.2085 -3.2327 -0.2327 0.2673 -1.7327 -2.7327 -1.2327 -1.198 -1.7327 -2.7327 -3.2673 -1.7118 -2.7535 -3.2327 1.7673 1.2673 1.2673 2.7673 -1.7052 1.7673 3.2673 2.7673 -0.578 -1.4227 -3.8873 -3.0656 0.0773 -3.7696 -3.5427 -2.6957 1.5773 0.6473 3.0773 -1.167 -2.0131 -2.2433 1.4573 3.8873 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 6 6 7 8 9 10 12 13 16 16 18 19 21 22 7 11 7 8 9 12 10 13 11 14 14 18 19 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 398 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B21000000000000000000000000000000000000003C6080000000000000B1F400001F00180000000C0CC19E0E32C6F26A1400A00334634400928C20212220189820366C980C26E2C4F1DB84342864D811C8E807B0C0B00E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-(4-fluorophenyl)methyleneamino]-6-methoxy-2-methyl-quinolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-(4-fluorophenyl)methylideneamino]-6-methoxy-2-methyl-4-quinolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(<I>E</I>)-(4-fluorophenyl)methylideneamino]-6-methoxy-2-methylquinolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-(4-fluorophenyl)methylideneamino]-6-methoxy-2-methylquinolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-(4-fluorophenyl)methylideneamino]-6-methoxy-2-methyl-quinolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(E)-(4-fluorobenzylidene)amino]-(6-methoxy-2-methyl-4-quinolyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H16FN3O/c1-12-9-18(16-10-15(23-2)7-8-17(16)21-12)22-20-11-13-3-5-14(19)6-4-13/h3-11H,1-2H3,(H,21,22)/b20-11+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FCIINDKJSDJDMO-RGVLZGJSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 309.12774030 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H16FN3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 309.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C2C=C(C=CC2=N1)OC)NN=CC3=CC=C(C=C3)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C2C=C(C=CC2=N1)OC)N/N=C/C3=CC=C(C=C3)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 309.12774030 23 0 0 0 1 1 0 0 1 -1