53383340 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 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 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 19 19 20 21 22 22 23 23 24 24 25 26 27 27 28 28 29 30 30 31 32 32 33 33 34 11 17 26 34 8 12 17 9 11 36 18 20 21 25 10 11 35 13 14 15 16 19 18 22 37 38 39 40 41 42 43 44 45 21 23 20 24 25 46 26 28 27 47 30 48 29 49 50 32 29 51 31 52 53 31 54 55 33 56 34 57 58 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 8 4 10 11 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 3.634 7.0981 7.2026 5.366 4.0001 5.366 7.9641 5.366 3 6.232 4.5 4.5 2 3.0001 3 6.232 6.232 4.5 7.0981 6.232 7.0981 3.606 5.322 3.606 7.9641 7.0981 2.7 7.1141 2.7 5.314 6.2161 8.0116 8.6808 8.1808 4.8291 4.31 2 1.38 2 2.3801 3.0001 3.6201 3.62 3 2.38 7.0981 3.6132 4.7887 3.6132 8.501 2.1642 7.6546 2.1642 4.7759 6.2185 8.1405 9.2974 8.4329 -0.3166 0.6834 3.6779 0.6834 -1.6827 2.6834 -1.8166 -0.3166 -1.6826 -0.8166 -0.8166 1.1834 -1.6826 -2.6827 -0.6826 -1.8166 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 -3.365 -3.8858 2.2767 3.0198 3.8858 -0.0066 -2.2196 -1.0626 -1.6826 -2.3026 -2.6827 -3.3027 -2.6826 -0.6826 -0.0626 -0.6826 0.3034 0.0288 -2.0072 3.338 -0.5066 0.8505 -3.6619 2.5163 -3.673 -4.5058 1.6702 2.955 4.4522 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 3 3 4 4 6 6 7 7 8 10 10 12 12 16 16 17 18 19 21 22 23 24 26 27 28 30 32 33 26 34 12 17 18 20 21 25 11 16 19 18 22 21 23 20 24 25 28 27 30 29 32 29 31 31 33 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 806 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 00000371E07BB0000000000000000000000000000001200000003C6081000000000000B1FC00001E00100000000CACE19E063EC4F3C81440A803BD77D40482882035222008D821BE7CD80C66FECCB5BB963928E6F611C8E98798C9C09E80000000000200200000000000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-tert-butyl-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-tert-butyl-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>-<I>tert</I>-butyl-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-tert-butyl-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-tert-butyl-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-tert-butyl-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/C27H24N4O3/c1-27(2,3)30-25(32)24(18-14-15-28-19-10-5-4-9-17(18)19)31-21-12-7-6-11-20(21)29-23(26(31)33)22-13-8-16-34-22/h4-16,24H,1-3H3,(H,30,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QRUQGNUVOKPLBY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.18484064 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H24N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)NC(=O)C(C1=CC=NC2=CC=CC=C12)N3C4=CC=CC=C4N=C(C3=O)C5=CC=CO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)NC(=O)C(C1=CC=NC2=CC=CC=C12)N3C4=CC=CC=C4N=C(C3=O)C5=CC=CO5 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 2021.05.07 452.18484064 34 1 0 1 0 0 0 0 1 -1