53383166 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 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 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 14 14 15 16 17 17 18 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 29 29 30 30 31 32 32 33 34 35 36 36 37 37 37 38 38 39 39 40 13 15 31 37 25 40 34 38 10 12 15 13 22 44 16 18 19 24 11 13 41 14 17 16 20 19 21 18 23 24 42 25 27 26 43 30 45 29 32 28 46 47 36 28 48 33 49 50 31 51 33 52 34 35 53 54 35 55 39 58 38 56 57 59 60 40 61 62 2 2 1 1 1 1 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 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 10 6 11 13 41 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 6.2032 9.6673 3.5624 9.7719 2.5278 7.9353 6.5693 7.9353 10.5334 7.9353 8.8013 7.0693 7.0693 8.8013 8.8013 7.0693 9.6673 8.8013 9.6673 6.1753 7.8913 5.5693 6.1753 10.5334 9.6673 5.2693 9.6834 5.2693 5.0693 7.8833 4.0693 5.0693 8.7854 3.5693 4.0693 10.5809 2.5208 2 11.25 10.75 7.3984 9.6673 6.1825 6.8793 7.358 6.1825 11.0703 4.7335 10.2239 4.7335 5.3793 7.3452 5.3793 8.7878 3.7592 1.9388 2.6316 10.7098 1.5271 1.524 11.8666 11.0022 -0.3166 0.6834 -3.4587 3.6779 -1.6665 0.6834 -1.6827 2.6834 -1.8166 -0.3166 -0.8166 1.1834 -0.8166 -1.8166 1.1834 2.1834 -0.3166 2.1834 -2.3166 0.6488 -2.3234 -1.6826 2.7181 -0.8166 2.6834 1.1626 -3.3581 2.2042 -2.5487 -3.365 -2.5487 -0.8166 -3.8858 -1.6826 -0.8166 2.2767 -3.4667 -2.5646 3.0198 3.8858 -0.0066 0.3034 0.0288 -2.2196 -2.0072 3.338 -0.5066 0.8505 -3.6619 2.5163 -3.0856 -3.673 -0.2796 -4.5058 -0.2796 -3.6802 -4.0767 1.6702 -2.1636 -2.9619 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 8 8 8 8 8 8 4 4 6 6 8 8 9 9 10 11 11 12 12 14 14 15 16 17 19 20 21 22 22 23 25 26 27 29 30 31 32 34 36 39 25 40 12 15 16 18 19 24 13 14 17 16 20 19 21 18 23 24 27 26 30 29 32 28 36 28 33 31 33 34 35 35 39 40 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 975 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371E07BB8000000000000000000000000000001200000003C68C1020000000000B1FC00001E00100000000C2CE19E063CC6F3C81440A803BD77D40482882035222008D821BEFCD80D66FECCB5BB96392AE6F619CAE987B8D9C39E80400002000240200080000400048040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-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>-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-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/C31H22N4O5/c36-30(33-19-11-12-25-27(18-19)40-17-16-39-25)29(21-13-14-32-22-7-2-1-6-20(21)22)35-24-9-4-3-8-23(24)34-28(31(35)37)26-10-5-15-38-26/h1-15,18,29H,16-17H2,(H,33,36) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WDQYJYPAOMWOCH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 530.15901982 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H22N4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 530.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COC2=C(O1)C=CC(=C2)NC(=O)C(C3=CC=NC4=CC=CC=C34)N5C6=CC=CC=C6N=C(C5=O)C7=CC=CO7 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COC2=C(O1)C=CC(=C2)NC(=O)C(C3=CC=NC4=CC=CC=C34)N5C6=CC=CC=C6N=C(C5=O)C7=CC=CO7 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 530.15901982 40 1 0 1 0 0 0 0 1 -1