69345594 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 11 11 12 12 13 13 15 15 15 16 17 17 18 18 19 20 22 22 23 23 24 24 25 21 10 14 10 13 29 19 20 14 38 39 8 9 10 26 14 27 28 11 12 17 30 18 31 16 20 16 19 22 32 21 33 21 34 23 35 24 36 25 37 25 40 41 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 7 8 9 10 26 3 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 11.5942 7.2641 9.8622 6.3981 4.666 8.9962 8.1301 8.1301 8.9962 7.2641 8.9962 9.8622 5.5321 8.9962 3.8 4.666 9.8622 10.7282 3.8 5.5321 10.7282 2.9061 2.9061 2 2 7.5932 7.9181 7.5196 6.3981 8.4592 9.8622 4.666 9.8622 11.2651 6.069 2.9132 2.9132 9.5331 8.4592 1.4643 1.4643 -2.3877 -1.8877 0.6123 -0.3877 -2.3877 2.1123 -0.3877 0.6123 -0.8877 -0.8877 -1.8877 -0.3877 -0.8877 1.1123 -0.8877 -0.3877 -2.3877 -0.8877 -1.8877 -1.8877 -1.8877 -0.353 -2.4223 -0.8669 -1.9085 -0.0777 1.1949 0.5047 0.2323 -2.1977 0.2323 0.2323 -3.0077 -0.5777 -2.1977 0.267 -3.0423 2.4223 2.4223 -0.5548 -2.2205 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 9 9 11 12 13 13 15 15 15 17 18 19 22 23 24 19 20 8 11 12 17 18 16 20 16 19 22 21 21 23 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 479 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B31000000000000000000000000000000000000003C6080000000000000B1F400001F00100000000D08C19E0C3CC0F2C81000A8033577540082802031122008D8213874980860F2C09591942008609400C8C8071D88C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-fluorophenyl)-N-(3-quinolyl)butanediamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-fluorophenyl)-N-(3-quinolinyl)butanediamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-fluorophenyl)-<I>N</I>-quinolin-3-ylbutanediamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-fluorophenyl)-N-quinolin-3-ylbutanediamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-fluorophenyl)-N-quinolin-3-yl-butanediamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-fluorophenyl)-N-(3-quinolyl)succinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H16FN3O2/c20-14-7-5-12(6-8-14)16(10-18(21)24)19(25)23-15-9-13-3-1-2-4-17(13)22-11-15/h1-9,11,16H,10H2,(H2,21,24)(H,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VHHNMMYYJYZDMU-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.12265492 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H16FN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C=C(C=N2)NC(=O)C(CC(=O)N)C3=CC=C(C=C3)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C=C(C=N2)NC(=O)C(CC(=O)N)C3=CC=C(C=C3)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.12265492 25 1 0 1 0 0 0 0 1 -1