50746460 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 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 25 26 27 27 28 28 29 29 29 30 31 31 32 33 33 33 34 34 34 10 14 30 8 9 10 11 12 14 21 41 18 30 46 13 14 35 11 16 12 17 15 36 37 38 18 22 19 39 20 40 23 20 42 43 24 27 25 44 26 45 28 29 26 47 48 31 49 32 50 51 52 53 33 32 54 55 34 56 57 58 59 60 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 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 8 4 13 14 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 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 3.732 8.0622 8.0622 2.866 8.9282 8.9282 3.732 2 2.866 6.3301 2.866 2 7.1962 7.1962 6.001 6.0201 6.8671 6.6401 3.7113 3.7113 5.135 2.2623 2.2623 8.0622 8.0622 5.7932 9.4651 9.4651 4.269 1.4631 3.486 2.866 2.246 2.866 1.4631 7.4082 7.8067 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 -3.75 0.75 2.75 -3.25 1.25 2.25 -4.75 -3.75 -2.25 3.75 -5.25 -4.75 4.25 5.25 -1.44 -2.7869 -2.56 -1.7131 -1.4046 1.9046 -3.56 -0.5829 1.0829 0.13 3.37 2.44 0.94 2.56 -5.06 -3.44 -2.25 -1.63 -2.25 -5.87 -5.06 3.6674 4.3577 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 11 15 15 16 17 18 19 21 21 22 23 24 25 27 28 31 9 10 11 12 13 11 16 12 17 18 22 19 20 23 20 24 27 25 26 28 26 31 32 32 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 797 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000000000000000000000000000000000000003060C1000000000000815000001E00100000000C28C1980432C083C00000A80325725400820000210200088801A874980860B2C095B1942008609600C8C8071C88808E00000000000200200000000000040040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(o-tolyl)-2-[2-oxo-3-[2-(propanoylamino)phenyl]quinoxalin-1-yl]propanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-methylphenyl)-2-[2-oxo-3-[2-(1-oxopropylamino)phenyl]-1-quinoxalinyl]propanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(2-methylphenyl)-2-[2-oxo-3-[2-(propanoylamino)phenyl]quinoxalin-1-yl]propanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-methylphenyl)-2-[2-oxo-3-[2-(propanoylamino)phenyl]quinoxalin-1-yl]propanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-methylphenyl)-2-[2-oxidanylidene-3-[2-(propanoylamino)phenyl]quinoxalin-1-yl]propanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-keto-3-(2-propionamidophenyl)quinoxalin-1-yl]-N-(o-tolyl)propionamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C27H26N4O3/c1-4-24(32)28-21-14-8-6-12-19(21)25-27(34)31(23-16-10-9-15-22(23)29-25)18(3)26(33)30-20-13-7-5-11-17(20)2/h5-16,18H,4H2,1-3H3,(H,28,32)(H,30,33) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GEYUXISJYJCCIO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 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 2019.06.18 C27H26N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=O)NC1=CC=CC=C1C2=NC3=CC=CC=C3N(C2=O)C(C)C(=O)NC4=CC=CC=C4C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=O)NC1=CC=CC=C1C2=NC3=CC=CC=C3N(C2=O)C(C)C(=O)NC4=CC=CC=C4C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 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