53383349 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 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 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 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 14 15 16 16 17 18 19 19 20 20 21 21 22 23 24 24 25 25 26 27 27 28 28 29 30 30 31 31 32 32 33 33 34 35 35 36 36 38 38 38 13 14 23 34 37 38 9 11 14 15 17 13 27 43 18 22 10 13 39 12 16 15 19 18 20 17 21 22 40 23 25 24 41 28 42 26 44 45 30 26 46 29 47 48 31 32 29 49 50 33 51 35 52 36 53 34 54 55 37 56 37 57 58 59 60 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 9 5 10 13 39 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 6.134 9.5981 9.7026 2.5 7.866 7.866 6.5001 10.4641 7.866 8.732 7 8.732 7 8.732 7 9.5981 8.732 9.5981 6.106 7.822 6.106 10.4641 9.5981 5.2 9.6141 5.2 5.5 7.814 8.7161 10.5116 5 5 11.1807 10.6807 4 4 3.5 2 7.3291 9.5981 6.1132 7.2887 6.81 6.1132 11.001 4.6642 10.1546 4.6642 7.2759 8.7185 10.6405 5.31 5.31 11.7974 10.9329 3.69 3.69 1.4631 1.69 2.5369 -0.3166 0.6834 3.6779 -1.6826 0.6834 2.6834 -1.6827 -1.8166 -0.3166 -0.8166 1.1834 -1.8166 -0.8166 1.1834 2.1834 -0.3166 2.1834 -2.3166 0.6488 -2.3234 2.7181 -0.8166 2.6834 1.1626 -3.3581 2.2042 -1.6826 -3.365 -3.8858 2.2767 -0.8166 -2.5487 3.0198 3.8858 -0.8166 -2.5487 -1.6826 -2.5486 -0.0066 0.3034 0.0288 -2.0072 -2.2196 3.338 -0.5066 0.8505 -3.6619 2.5163 -3.673 -4.5058 1.6702 -0.2796 -3.0856 2.955 4.4522 -0.2796 -3.0856 -2.2386 -3.0856 -2.8586 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 6 6 8 8 9 10 10 11 11 12 12 14 15 16 18 19 20 21 23 24 25 27 27 28 30 31 32 33 35 36 23 34 11 14 15 17 18 22 13 12 16 15 19 18 20 17 21 22 25 24 28 26 30 26 29 31 32 29 33 35 36 34 37 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 888 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371E07BB8000000000000000000000000000001200000003C60C1020000000000B1FC00001E00100000000C2CE19E063EC6F3C81440A803BD77D40482882035222008D821BE7CD80C66FECCB5BB963928E6F611C8E987B8C9C09E80400000000200200080000000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-(2-furyl)-2-oxo-quinoxalin-1-yl]-N-(4-methoxyphenyl)-2-(4-quinolyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-(2-furanyl)-2-oxo-1-quinoxalinyl]-N-(4-methoxyphenyl)-2-(4-quinolinyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]-<I>N</I>-(4-methoxyphenyl)-2-quinolin-4-ylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]-N-(4-methoxyphenyl)-2-quinolin-4-ylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-(furan-2-yl)-2-oxidanylidene-quinoxalin-1-yl]-N-(4-methoxyphenyl)-2-quinolin-4-yl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-(2-furyl)-2-keto-quinoxalin-1-yl]-N-(4-methoxyphenyl)-2-(4-quinolyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H22N4O4/c1-37-20-14-12-19(13-15-20)32-29(35)28(22-16-17-31-23-8-3-2-7-21(22)23)34-25-10-5-4-9-24(25)33-27(30(34)36)26-11-6-18-38-26/h2-18,28H,1H3,(H,32,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WAGLVRMLVMEZQG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 502.16410520 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H22N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 502.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)NC(=O)C(C2=CC=NC3=CC=CC=C23)N4C5=CC=CC=C5N=C(C4=O)C6=CC=CO6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)NC(=O)C(C2=CC=NC3=CC=CC=C23)N4C5=CC=CC=C5N=C(C4=O)C6=CC=CO6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 97 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 502.16410520 38 1 0 1 0 0 0 0 1 -1