50746464 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 58 59 60 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 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 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 13 14 15 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 30 30 30 31 31 32 32 33 34 34 34 11 12 29 8 10 11 13 14 12 23 43 19 29 48 9 12 35 15 36 37 13 16 14 18 17 38 39 40 20 41 19 22 21 42 24 21 44 45 25 46 27 28 26 47 26 49 50 31 51 32 52 30 34 53 54 33 55 33 56 57 58 59 60 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 8 4 9 12 35 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 58 59 60 6.3981 6.3981 4.666 4.666 4.666 5.5321 5.5321 4.666 3.8 3.8 5.5321 5.5321 3.8 5.5321 3.8 2.9061 6.3981 2.9061 6.3981 2 2 7.2641 6.3981 7.2641 8.1301 8.1301 7.2641 6.3981 5.5321 6.3981 8.1301 7.2641 8.1301 6.3981 5.203 3.588 3.1894 3.18 3.8 4.42 2.9132 2.9132 4.9951 1.4643 1.4643 7.2641 7.2641 4.9951 8.6671 8.6671 7.2641 5.8612 6.6101 7.0087 8.6671 7.2641 8.6671 7.0181 6.3981 5.7781 -0.75 -1.75 4.25 -0.75 1.25 -3.25 2.75 -1.75 -2.25 -0.25 -0.25 -2.25 0.75 0.75 -3.25 -0.7847 1.25 1.2847 2.25 -0.2708 0.7708 0.75 -3.75 2.75 1.25 2.25 -3.25 -4.75 3.75 4.25 -3.75 -5.25 -4.75 5.25 -1.44 -1.6674 -2.3577 -3.25 -3.87 -3.25 -1.4046 1.9046 -3.56 -0.5829 1.0829 0.13 3.37 2.44 0.94 2.56 -2.63 -5.06 3.6674 4.3577 -3.44 -5.87 -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 10 10 11 13 16 17 17 18 19 20 22 23 23 24 25 27 28 31 32 10 11 13 14 9 13 16 14 18 20 19 22 21 24 21 25 27 28 26 26 31 32 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 776 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 7 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-butanamide 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-phenylbutanamide 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>-phenylbutanamide 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-phenylbutanamide 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-butanamide 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-butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H26N4O3/c1-3-22(26(33)28-18-12-6-5-7-13-18)31-23-17-11-10-16-21(23)30-25(27(31)34)19-14-8-9-15-20(19)29-24(32)4-2/h5-17,22H,3-4H2,1-2H3,(H,28,33)(H,29,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RUHNBKAWHKTKAW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.20049070 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H26N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C(=O)NC1=CC=CC=C1)N2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4NC(=O)CC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C(=O)NC1=CC=CC=C1)N2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4NC(=O)CC 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 2021.05.07 454.20049070 34 1 0 1 0 0 0 0 1 -1