53383122 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 56 57 8 8 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 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 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 11 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 27 28 28 28 29 30 30 31 31 32 10 12 9 11 12 10 16 39 13 14 7 8 9 33 8 34 35 36 37 10 38 13 15 14 17 18 19 40 20 21 22 41 23 24 22 42 25 27 26 28 43 30 44 31 45 29 46 29 47 48 49 50 51 52 53 54 32 55 32 56 57 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 9 3 6 10 38 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 56 57 3.732 7.1962 5.4641 4.5981 5.4641 6.3301 6.8301 7.3301 5.4641 4.5981 4.5981 6.3301 4.5981 6.3301 3.7041 3.732 3.7041 7.1962 2.7981 3.732 2.866 2.7981 8.0622 7.1962 2.866 2 4.5981 2.866 2 8.9282 8.0622 8.9282 6.4906 6.3552 7.3051 7.9127 7.4378 4.9272 5.135 3.7113 3.7113 2.2623 2.2623 8.0622 6.6592 2.866 1.4631 4.2881 5.135 4.9081 3.486 2.866 2.246 1.4631 9.4651 8.0622 9.4651 -0.5 0.5 0.5 -2 2.5 -1 -1.866 -1 -0.5 -1 1 1 2 2 0.4653 -2.5 2.5347 2.5 0.9792 -3.5 -2 2.0208 2 3.5 -4 -2.5 -4 -1 -3.5 2.5 4 3.5 -0.4011 -2.2646 -2.2646 -1.212 -0.3894 -0.19 -2.31 -0.1546 3.1546 0.6671 2.3329 1.38 3.81 -4.62 -2.19 -4.5369 -4.31 -3.4631 -1 -0.38 -1 -3.81 2.19 4.62 3.81 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 9 11 11 12 13 15 16 16 17 18 18 19 20 21 23 24 25 26 30 31 11 12 13 14 10 13 15 14 17 19 20 21 22 23 24 22 25 26 30 31 29 29 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 729 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371E07B30000000000000000000000018000000000000003060C1000000000000815000001E00100000000D28C1980432C083C00000A80325725400820000210200088801A874980860B2C095B1942008609600C8C8071888C08E00000200000200200000040000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclopropyl-N-(2,6-dimethylphenyl)-2-(2-oxo-3-phenyl-quinoxalin-1-yl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclopropyl-N-(2,6-dimethylphenyl)-2-(2-oxo-3-phenyl-1-quinoxalinyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclopropyl-<I>N</I>-(2,6-dimethylphenyl)-2-(2-oxo-3-phenylquinoxalin-1-yl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclopropyl-N-(2,6-dimethylphenyl)-2-(2-oxo-3-phenylquinoxalin-1-yl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclopropyl-N-(2,6-dimethylphenyl)-2-(2-oxidanylidene-3-phenyl-quinoxalin-1-yl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclopropyl-N-(2,6-dimethylphenyl)-2-(2-keto-3-phenyl-quinoxalin-1-yl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H25N3O2/c1-17-9-8-10-18(2)23(17)29-26(31)25(20-15-16-20)30-22-14-7-6-13-21(22)28-24(27(30)32)19-11-4-3-5-12-19/h3-14,20,25H,15-16H2,1-2H3,(H,29,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MMHVQCXKVFNTGZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.19467705 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H25N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)C)NC(=O)C(C2CC2)N3C4=CC=CC=C4N=C(C3=O)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)C)NC(=O)C(C2CC2)N3C4=CC=CC=C4N=C(C3=O)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 61.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.19467705 32 1 0 1 0 0 0 0 1 -1