53383174 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 61 62 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 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 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 12 12 13 14 15 15 16 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 27 28 29 29 30 31 31 32 32 33 33 33 34 34 34 35 35 36 37 37 38 11 13 23 38 8 10 13 11 19 41 14 16 17 22 9 11 39 12 15 14 18 17 20 16 21 22 40 23 27 26 42 24 25 29 43 28 44 45 35 31 33 32 34 28 46 30 47 48 30 49 50 36 51 36 52 53 54 55 56 57 58 37 59 60 38 61 62 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 8 4 9 11 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 61 62 4.1267 7.5908 7.6953 5.8588 4.8192 5.8588 8.6778 5.8588 6.7984 4.9927 4.9927 6.9721 6.7248 4.9927 7.5645 6.7248 7.9118 4.0988 3.8794 6.164 4.0988 8.5042 7.5908 3.7058 3.1133 3.1927 8.1085 3.1927 6.337 7.3157 2.7661 2.1736 4.4719 3.287 8.5044 2 9.1735 8.6735 5.3218 7.4568 5.294 4.106 5.5839 4.106 8.9791 2.657 8.6935 2.657 5.8605 7.4257 2.6584 1.6987 4.0734 4.9468 4.8704 3.8976 3.3947 2.6764 8.6332 1.4174 9.7901 8.9257 -0.374 0.626 3.6205 0.626 -1.8588 2.626 -1.4001 -0.374 -0.716 1.126 -0.874 -1.7008 1.126 2.126 -0.0732 2.126 -2.0428 0.5913 -2.2008 -2.358 2.6607 -0.4152 2.626 -3.1857 -1.558 1.1052 -3.0657 2.1468 -3.3851 -3.7414 -3.5277 -1.9 -3.8284 -0.5731 2.2193 -2.8849 2.9624 3.8284 -0.064 0.5374 -2.2573 -0.0286 -2.1392 3.2806 -0.0167 0.7931 -3.271 2.4589 -3.7818 -4.3516 -4.1383 -1.5015 -4.3034 -4.227 -3.3535 -0.6808 0.0374 -0.4655 1.6128 -3.0969 2.8976 4.3948 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 4 4 6 6 7 7 8 9 9 10 10 12 12 13 14 15 17 18 19 19 20 21 23 24 25 26 27 29 31 32 35 37 23 38 10 13 14 16 17 22 11 12 15 14 18 17 20 16 21 22 27 26 24 25 29 28 35 31 32 28 30 30 36 36 37 38 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 898 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001200000003C60C1020000000000B1FC00001E00100000000C2CE19E063EC4F3C81440A803BD77D40482882035222008D821BE7CD80C66FECCB5BB963928E6F611C8E98798C9C09E80000200000200200000040000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,6-dimethylphenyl)-2-[3-(2-furyl)-2-oxo-quinoxalin-1-yl]-2-(4-quinolyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,6-dimethylphenyl)-2-[3-(2-furanyl)-2-oxo-1-quinoxalinyl]-2-(4-quinolinyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2,6-dimethylphenyl)-2-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]-2-quinolin-4-ylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,6-dimethylphenyl)-2-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]-2-quinolin-4-ylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,6-dimethylphenyl)-2-[3-(furan-2-yl)-2-oxidanylidene-quinoxalin-1-yl]-2-quinolin-4-yl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,6-dimethylphenyl)-2-[3-(2-furyl)-2-keto-quinoxalin-1-yl]-2-(4-quinolyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H24N4O3/c1-19-9-7-10-20(2)27(19)34-30(36)29(22-16-17-32-23-12-4-3-11-21(22)23)35-25-14-6-5-13-24(25)33-28(31(35)37)26-15-8-18-38-26/h3-18,29H,1-2H3,(H,34,36) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BIUJNTWIIOCQHK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.18484064 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H24N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)C)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 CC1=C(C(=CC=C1)C)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 87.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.18484064 38 1 0 1 0 0 0 0 1 -1