69345523 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 18 18 19 19 20 21 22 22 23 23 24 25 24 10 14 10 13 29 17 20 14 40 41 8 9 10 26 14 27 28 11 12 18 30 19 31 16 20 16 17 22 32 23 21 33 21 34 35 36 24 37 25 38 25 39 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 7 8 10 9 26 2 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 2 8.1282 10.7263 7.2622 5.5301 9.8602 8.9942 8.9942 9.8602 8.1282 10.7263 9.8602 6.3961 9.8602 4.6641 5.5301 4.6641 11.5923 10.7263 6.3961 11.5923 3.7702 3.7702 2.8641 2.8641 8.4573 8.7822 8.3836 7.2622 10.7263 9.3233 5.5301 12.1292 10.7263 6.9331 12.1292 3.7773 3.7773 2.3284 10.3972 9.3233 -0.3635 -1.8877 0.6123 -0.3877 -2.3877 2.1123 -0.3877 0.6123 -0.8877 -0.8877 -0.3877 -1.8877 -0.8877 1.1123 -0.8877 -0.3877 -1.8877 -0.8877 -2.3877 -1.8877 -1.8877 -0.353 -2.4223 -0.8669 -1.9085 -0.0777 1.1949 0.5047 0.2323 0.2323 -2.1977 0.2323 -0.5777 -3.0077 -2.1977 -2.1977 0.267 -3.0423 -2.2205 2.4223 2.4223 8 8 6 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 17 20 8 11 12 18 19 16 20 16 17 22 23 21 21 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 481 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 (2R)-N-(6-fluoro-3-quinolyl)-2-phenyl-butanediamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-(6-fluoro-3-quinolinyl)-2-phenylbutanediamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>)-<I>N</I>-(6-fluoroquinolin-3-yl)-2-phenylbutanediamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-(6-fluoroquinolin-3-yl)-2-phenylbutanediamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-(6-fluoranylquinolin-3-yl)-2-phenyl-butanediamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-(6-fluoro-3-quinolyl)-2-phenyl-succinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H16FN3O2/c20-14-6-7-17-13(8-14)9-15(11-22-17)23-19(25)16(10-18(21)24)12-4-2-1-3-5-12/h1-9,11,16H,10H2,(H2,21,24)(H,23,25)/t16-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HCTOZCOCWIWAQL-MRXNPFEDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 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=C(C=C1)C(CC(=O)N)C(=O)NC2=CN=C3C=CC(=CC3=C2)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)[C@@H](CC(=O)N)C(=O)NC2=CN=C3C=CC(=CC3=C2)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 1 0 0 0 0 0 1 -1