69752287 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 53 54 55 9 8 8 7 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 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 16 16 18 18 19 20 20 21 22 22 23 24 24 25 25 26 26 27 27 28 29 30 30 30 21 14 17 8 14 39 9 40 41 17 30 45 19 23 10 17 31 11 12 32 13 33 34 14 35 36 16 37 38 15 18 19 20 21 22 23 42 24 25 43 26 27 44 46 28 47 28 48 29 49 29 50 51 52 53 54 55 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 8 4 17 10 31 2 1 9 5 11 12 32 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 4.5981 4.5981 7.1962 6.3301 3.732 8.0622 5.4641 6.3301 4.5981 5.4641 5.4641 4.5981 5.4641 5.4641 4.5981 3.732 7.1962 6.3301 4.5981 3.7041 3.732 2.866 6.3301 3.7041 2.7981 2.866 2 2.7981 2 8.9282 6.8671 4.5981 5.252 4.8535 6.0747 5.6762 5.2087 4.8101 6.8671 3.1951 3.732 6.8671 3.7113 2.866 8.0622 6.8671 3.7113 2.2623 2.866 1.4631 2.2623 1.4631 8.6182 9.4651 9.2382 4.7673 -0.2327 -2.7327 -0.2327 1.2673 -1.2327 -4.7327 -1.2327 1.7673 -1.7327 1.2673 2.7673 -2.7327 0.2673 -3.2327 3.2673 -1.7327 -3.2327 -4.2327 -2.698 4.2673 2.7673 -4.2327 -4.7673 -3.2118 4.7673 3.2673 -4.2535 4.2673 -1.7327 -0.9227 1.1473 -1.1501 -1.8403 1.1597 1.8499 2.6597 3.3499 0.0773 1.5773 0.6473 -2.9227 -2.078 2.1473 -0.6127 -4.5427 -5.3873 -2.8998 5.3873 2.9573 -4.5656 4.5773 -2.2696 -2.0427 -1.1957 8 8 5 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 9 13 13 15 15 16 16 18 19 20 21 22 24 25 26 27 19 23 4 5 15 18 19 20 21 22 23 24 25 26 27 28 28 29 29 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 575 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB1000000000000000000000000000000000000003C6080000000000000B1F400001F00100000000C28C19E0C3EC0F2C81000A8033577540082802031022008D8A1B864980860FAC0D1B1942008609600C8C8071888C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-amino-4-(2-fluorophenyl)-N-[(1R)-2-(methylamino)-2-oxo-1-(4-quinolylmethyl)ethyl]butanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-amino-4-(2-fluorophenyl)-N-[(2R)-1-(methylamino)-1-oxo-3-(4-quinolinyl)propan-2-yl]butanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-amino-4-(2-fluorophenyl)-<I>N</I>-[(2<I>R</I>)-1-(methylamino)-1-oxo-3-quinolin-4-ylpropan-2-yl]butanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-amino-4-(2-fluorophenyl)-N-[(2R)-1-(methylamino)-1-oxo-3-quinolin-4-ylpropan-2-yl]butanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-azanyl-4-(2-fluorophenyl)-N-[(2R)-1-(methylamino)-1-oxidanylidene-3-quinolin-4-yl-propan-2-yl]butanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-amino-4-(2-fluorophenyl)-N-[(1R)-2-keto-2-(methylamino)-1-(4-quinolylmethyl)ethyl]butyramide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H25FN4O2/c1-26-23(30)21(13-15-10-11-27-20-9-5-3-7-18(15)20)28-22(29)14-17(25)12-16-6-2-4-8-19(16)24/h2-11,17,21H,12-14,25H2,1H3,(H,26,30)(H,28,29)/t17?,21-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IXQKJADFXTVJNI-FBLFFUNLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.19615422 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H25FN4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CNC(=O)C(CC1=CC=NC2=CC=CC=C12)NC(=O)CC(CC3=CC=CC=C3F)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CNC(=O)[C@@H](CC1=CC=NC2=CC=CC=C12)NC(=O)CC(CC3=CC=CC=C3F)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 97.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.19615422 30 2 1 1 0 0 0 0 1 -1