20894979 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 15 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 26 26 27 27 28 28 28 29 30 31 32 32 32 33 33 33 34 34 34 11 16 31 8 9 11 10 12 16 21 42 15 31 44 12 14 16 35 36 11 13 17 15 18 19 37 22 20 38 24 39 20 40 41 26 27 25 43 28 29 30 25 45 46 29 47 30 48 33 49 50 51 52 32 34 53 54 55 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 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 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 8.0622 4.5981 8.0622 6.3301 6.3301 5.4641 7.1962 5.4641 6.3301 7.1962 7.1962 5.4641 8.0622 4.5702 8.0622 5.4641 4.5702 8.9282 3.6641 3.6641 4.5981 8.9282 2.866 9.7942 9.7942 4.5981 3.732 2 3.732 2.866 7.1962 6.3301 2 6.3301 6.5422 6.9407 4.5773 4.5773 8.9282 3.1284 3.1284 6.001 8.9282 6.6592 10.3312 10.3312 5.135 3.732 1.788 1.3894 3.732 2.3291 5.7196 6.1181 1.38 2 2.62 6.9501 6.3301 5.7101 -0.25 -1.25 4.75 -0.25 1.75 -2.75 3.25 0.25 -1.25 1.25 0.25 1.25 1.75 -0.2847 2.75 -1.75 1.7847 1.25 0.2292 1.2708 -3.25 3.25 -4.25 1.75 2.75 -4.25 -2.75 -4.75 -4.75 -3.25 4.25 4.75 -5.75 5.75 -1.8326 -1.1423 -0.9046 2.4046 0.63 -0.0829 1.5829 -3.06 3.87 2.94 1.44 3.06 -4.56 -2.13 -4.1674 -4.8577 -5.37 -2.94 4.8577 4.1674 -5.75 -6.37 -5.75 5.75 6.37 5.75 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 15 17 18 19 21 21 22 23 23 24 26 27 8 11 10 12 12 14 11 17 15 18 19 22 20 24 20 26 27 25 29 30 25 29 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 774 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000000000000003060C1000000000000815000001E00100000000C08C1980432C083C00000A80325725400820000210200088801A874980860B2C095B1942008609600C8C8071C88808E08000000000200201000000000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-[2-(4-ethylanilino)-2-oxo-ethyl]-3-oxo-quinoxalin-2-yl]phenyl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-[2-(4-ethylanilino)-2-oxoethyl]-3-oxo-2-quinoxalinyl]phenyl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-[4-[2-(4-ethylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]phenyl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-[2-(4-ethylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]phenyl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-[2-[(4-ethylphenyl)amino]-2-oxidanylidene-ethyl]-3-oxidanylidene-quinoxalin-2-yl]phenyl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-[2-(4-ethylanilino)-2-keto-ethyl]-3-keto-quinoxalin-2-yl]phenyl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H26N4O3/c1-3-18-13-15-19(16-14-18)28-25(33)17-31-23-12-8-7-11-22(23)30-26(27(31)34)20-9-5-6-10-21(20)29-24(32)4-2/h5-16H,3-4,17H2,1-2H3,(H,28,33)(H,29,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZAABURBGEGMRQK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.20049070 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H26N4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=CC=C(C=C1)NC(=O)CN2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4NC(=O)CC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=CC=C(C=C1)NC(=O)CN2C3=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 2021.10.14 90.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.20049070 34 0 0 0 0 0 0 0 1 -1