50746472 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 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 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 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 27 27 28 28 29 29 29 30 30 31 31 32 33 33 33 10 14 26 8 9 10 11 12 14 23 41 18 26 45 13 14 34 12 16 11 15 17 35 36 37 18 21 19 38 20 39 22 20 40 42 24 43 25 44 27 28 25 46 47 29 30 48 31 49 33 50 51 32 52 32 53 54 55 56 57 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 8 4 13 14 34 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 7.1962 3.732 5.4641 5.4641 5.4641 4.5981 6.3301 5.4641 4.5981 6.3301 6.3301 4.5981 6.3301 4.5981 7.1962 3.7041 3.7041 7.1962 2.7981 2.7981 8.0622 8.0622 3.732 8.9282 8.9282 6.3301 3.732 2.866 7.1962 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 5.7932 9.4651 9.4651 4.269 2.866 7.4082 7.8067 2.866 1.4631 1.4631 7.8162 7.1962 6.5762 -0.75 -1.75 4.25 -0.75 1.25 -3.25 2.75 -1.75 -0.25 -0.25 0.75 0.75 -2.25 -2.25 1.25 -0.7847 1.2847 2.25 -0.2708 0.7708 0.75 2.75 -3.75 1.25 2.25 3.75 -4.75 -3.25 4.25 -5.25 -3.75 -4.75 5.25 -1.44 -2.7869 -2.56 -1.7131 -1.4046 1.9046 -0.5829 -3.56 1.0829 0.13 3.37 2.44 0.94 2.56 -5.06 -2.63 3.6674 4.3577 -5.87 -3.44 -5.06 5.25 5.87 5.25 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 12 15 15 16 17 18 19 21 22 23 23 24 27 28 30 31 9 10 11 12 13 12 16 11 17 18 21 19 20 22 20 24 25 27 28 25 30 31 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 761 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 6 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-[2-oxo-3-[2-(propanoylamino)phenyl]quinoxalin-1-yl]-N-phenyl-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-oxo-3-[2-(1-oxopropylamino)phenyl]-1-quinoxalinyl]-N-phenylpropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-oxo-3-[2-(propanoylamino)phenyl]quinoxalin-1-yl]-<I>N</I>-phenylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-oxo-3-[2-(propanoylamino)phenyl]quinoxalin-1-yl]-N-phenylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-oxidanylidene-3-[2-(propanoylamino)phenyl]quinoxalin-1-yl]-N-phenyl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-keto-3-(2-propionamidophenyl)quinoxalin-1-yl]-N-phenyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H24N4O3/c1-3-23(31)28-20-14-8-7-13-19(20)24-26(33)30(22-16-10-9-15-21(22)29-24)17(2)25(32)27-18-11-5-4-6-12-18/h4-17H,3H2,1-2H3,(H,27,32)(H,28,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SIGVFZNMODGTCZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.18484064 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H24N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)NC1=CC=CC=C1C2=NC3=CC=CC=C3N(C2=O)C(C)C(=O)NC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)NC1=CC=CC=C1C2=NC3=CC=CC=C3N(C2=O)C(C)C(=O)NC4=CC=CC=C4 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 2021.05.07 440.18484064 33 1 0 1 0 0 0 0 1 -1