20894977 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 9 9 9 10 10 12 13 13 14 14 16 17 17 18 18 19 19 20 20 21 21 22 22 22 23 24 24 25 25 26 26 27 27 28 29 29 29 30 30 31 32 33 33 33 34 34 34 11 15 32 8 9 11 10 12 15 18 39 16 32 46 12 14 15 35 36 11 13 17 16 20 21 37 24 23 38 19 25 22 26 27 40 23 41 29 42 43 44 28 45 30 47 31 48 28 49 50 51 52 53 31 54 55 33 34 56 57 58 59 60 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 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 7.1962 5.4641 5.4641 4.5981 6.3301 4.5981 5.4641 6.3301 6.3301 4.5981 7.1962 3.7041 4.5981 7.1962 3.7041 3.732 2.866 8.0622 2.7981 2.866 2.7981 8.0622 3.732 2 8.9282 8.9282 2 2.866 2 6.3301 5.4641 5.4641 5.6762 6.0747 3.7113 3.7113 5.135 8.0622 2.2623 3.4766 3.0781 2.2623 8.0622 5.7932 4.269 1.4631 9.4651 9.4651 2.31 1.4631 1.69 2.866 1.4631 4.8535 5.252 6.0841 5.4641 4.8441 -0.75 -1.75 4.25 -0.75 1.25 -3.25 2.75 -0.25 -1.75 0.75 -0.25 0.75 1.25 -0.7847 -2.25 2.25 1.2847 -3.75 -3.25 0.75 -0.2708 -2.25 0.7708 2.75 -4.75 -3.75 1.25 2.25 -1.75 -5.25 -4.75 3.75 4.25 5.25 -2.3326 -1.6423 -1.4046 1.9046 -3.56 0.13 -0.5829 -2.3577 -1.6674 1.0829 3.37 2.44 -5.06 -3.44 0.94 2.56 -1.2131 -1.44 -2.2869 -5.87 -5.06 4.3577 3.6674 5.25 5.87 5.25 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 8 8 10 12 13 13 14 16 17 18 18 19 20 21 24 25 26 27 30 8 11 10 12 12 14 11 17 16 20 21 24 23 19 25 26 27 23 28 30 31 28 31 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 782 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000000000000000000000000000000000000003060C1000000000000815000001E00100000000C08C1980432C083C00000A80325725400820000210200088801A874980860B2C095B1942008609600C8C8071C88808E00000000000200200000000000040040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-[4-[2-(2-ethylanilino)-2-oxo-ethyl]-3-oxo-quinoxalin-2-yl]phenyl]propanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-[4-[2-(2-ethylanilino)-2-oxoethyl]-3-oxo-2-quinoxalinyl]phenyl]propanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[2-[4-[2-(2-ethylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]phenyl]propanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-[4-[2-(2-ethylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]phenyl]propanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-[4-[2-[(2-ethylphenyl)amino]-2-oxidanylidene-ethyl]-3-oxidanylidene-quinoxalin-2-yl]phenyl]propanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-[4-[2-(2-ethylanilino)-2-keto-ethyl]-3-keto-quinoxalin-2-yl]phenyl]propionamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C27H26N4O3/c1-3-18-11-5-7-13-20(18)28-25(33)17-31-23-16-10-9-15-22(23)30-26(27(31)34)19-12-6-8-14-21(19)29-24(32)4-2/h5-16H,3-4,17H2,1-2H3,(H,28,33)(H,29,32) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MVDPMMUYMJAACZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.9 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 CCC1=CC=CC=C1NC(=O)CN2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4NC(=O)CC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC=CC=C1NC(=O)CN2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4NC(=O)CC 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 0 0 0 0 0 0 0 1 -1