50746445 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 8 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 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 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 13 13 13 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 29 29 30 30 31 32 32 32 10 14 28 8 9 10 11 12 14 22 40 18 28 45 13 14 33 11 16 12 17 15 34 35 36 18 21 19 37 20 38 23 20 39 41 24 42 26 27 25 43 25 44 46 29 47 30 48 32 31 49 31 50 51 52 53 54 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 8 4 13 14 33 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 7.1962 3.732 5.4641 5.4641 5.4641 4.5981 6.3301 5.4641 4.5981 6.3301 4.5981 6.3301 6.3301 4.5981 7.1962 3.7041 3.7041 7.1962 2.7981 2.7981 8.0622 3.732 8.0622 8.9282 8.9282 3.732 2.866 6.3301 2.866 2 2 7.1962 6.001 6.0201 6.8671 6.6401 3.7113 3.7113 2.2623 5.135 2.2623 8.0622 8.0622 9.4651 5.7932 9.4651 4.269 2.866 2.866 1.4631 1.4631 7.5062 7.7331 6.8862 -0.25 -1.25 4.75 -0.25 1.75 -2.75 3.25 -1.25 0.25 0.25 1.25 1.25 -1.75 -1.75 1.75 -0.2847 1.7847 2.75 0.2292 1.2708 1.25 -3.25 3.25 1.75 2.75 -4.25 -2.75 4.25 -4.75 -3.25 -4.25 4.75 -0.94 -2.2869 -2.06 -1.2131 -0.9046 2.4046 -0.0829 -3.06 1.5829 0.63 3.87 1.44 2.94 3.06 -4.56 -2.13 -5.37 -2.94 -4.56 4.2131 5.06 5.2869 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 8 9 9 10 11 15 15 16 17 18 19 21 22 22 23 24 26 27 29 30 9 10 11 12 13 11 16 12 17 18 21 19 20 23 20 24 26 27 25 25 29 30 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 746 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 00000371E07BB0000000000000000000000000000000000000003060C1000000000000815000001E00100000000C28C1980432C083C00000A80325725400820000210200088801A874980860B2C095B1942008609600C8C8071C88808E00000000000200200000000000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-(2-acetamidophenyl)-2-oxo-quinoxalin-1-yl]-N-phenyl-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-(2-acetamidophenyl)-2-oxo-1-quinoxalinyl]-N-phenylpropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-(2-acetamidophenyl)-2-oxoquinoxalin-1-yl]-<I>N</I>-phenylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-(2-acetamidophenyl)-2-oxoquinoxalin-1-yl]-N-phenylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-(2-acetamidophenyl)-2-oxidanylidene-quinoxalin-1-yl]-N-phenyl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-(2-acetamidophenyl)-2-keto-quinoxalin-1-yl]-N-phenyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H22N4O3/c1-16(24(31)27-18-10-4-3-5-11-18)29-22-15-9-8-14-21(22)28-23(25(29)32)19-12-6-7-13-20(19)26-17(2)30/h3-16H,1-2H3,(H,26,30)(H,27,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JMBOGCVJVCDJBX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.16919058 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H22N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NC1=CC=CC=C1)N2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4NC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NC1=CC=CC=C1)N2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4NC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 90.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.16919058 32 1 0 1 0 0 0 0 1 -1