69752288 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 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 17 17 18 18 19 20 20 21 22 23 23 24 24 25 25 26 27 27 28 28 29 29 29 30 22 15 16 10 15 39 9 41 42 16 29 45 19 21 10 11 16 31 12 13 32 33 34 14 18 15 35 36 17 37 38 19 20 22 23 21 40 24 25 43 44 27 28 46 26 47 26 48 49 30 50 30 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 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 8 10 11 16 31 3 1 9 5 12 13 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 4.5981 4.5981 8.9282 6.3301 3.732 8.0622 7.1962 7.1962 4.5981 6.3301 7.1962 5.4641 4.5981 6.3301 5.4641 8.0622 3.732 8.0622 6.3301 5.4362 8.0622 3.732 2.866 5.4362 4.5301 4.5301 2.866 2 8.9282 2 6.6592 4.5981 5.7196 6.1181 6.0747 5.6762 5.2087 4.8101 6.8671 8.5991 3.1951 3.732 5.4434 8.5991 7.5252 2.866 5.4434 3.9944 3.9944 2.866 1.4631 9.2382 9.4651 8.6182 1.4631 4.7673 -0.2327 -1.7327 -0.2327 1.2673 -0.2327 -4.7327 -1.7327 1.7673 -1.2327 -2.7327 1.2673 2.7673 -3.2327 0.2673 -1.2327 3.2673 -3.2327 -4.2327 -2.698 -4.2327 4.2673 2.7673 -4.7673 -3.2118 -4.2535 4.7673 3.2673 0.2673 4.2673 -2.0427 1.1473 -1.125 -1.8153 1.1597 1.8499 2.6597 3.3499 0.0773 -2.9227 1.5773 0.6473 -2.078 -4.5427 0.0773 2.1473 -5.3873 -2.8998 -4.5656 5.3873 2.9573 -0.2696 0.5773 0.8043 4.5773 8 8 3 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 9 11 11 14 14 17 17 18 19 20 22 23 24 25 27 28 19 21 10 5 14 18 19 20 22 23 21 24 25 27 28 26 26 30 30 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 00000371E07BB1000000000000000000000000000000000000003C6080000000000000B1F400001F00100000000D28C19E0C3EC0F2C81000A8033577540082802031022008D8A13864980820FAC0D591842008609600C8C8071889C09E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-3-amino-4-(2-fluorophenyl)-N-[3-(methylamino)-3-oxo-2-(4-quinolyl)propyl]butanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-3-amino-4-(2-fluorophenyl)-N-[3-(methylamino)-3-oxo-2-(4-quinolinyl)propyl]butanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>R</I>)-3-amino-4-(2-fluorophenyl)-<I>N</I>-[3-(methylamino)-3-oxo-2-quinolin-4-ylpropyl]butanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-3-amino-4-(2-fluorophenyl)-N-[3-(methylamino)-3-oxo-2-quinolin-4-ylpropyl]butanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-3-azanyl-4-(2-fluorophenyl)-N-[3-(methylamino)-3-oxidanylidene-2-quinolin-4-yl-propyl]butanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-3-amino-4-(2-fluorophenyl)-N-[3-keto-3-(methylamino)-2-(4-quinolyl)propyl]butyramide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H25FN4O2/c1-26-23(30)19(17-10-11-27-21-9-5-3-7-18(17)21)14-28-22(29)13-16(25)12-15-6-2-4-8-20(15)24/h2-11,16,19H,12-14,25H2,1H3,(H,26,30)(H,28,29)/t16-,19?/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XJDNGVNVQORVOV-VTBWFHPJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.9 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(CNC(=O)CC(CC1=CC=CC=C1F)N)C2=CC=NC3=CC=CC=C23 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CNC(=O)C(CNC(=O)C[C@@H](CC1=CC=CC=C1F)N)C2=CC=NC3=CC=CC=C23 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