3035433 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 63 64 65 66 67 68 69 8 8 8 8 7 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 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 17 17 18 18 18 19 19 20 20 20 21 21 23 23 24 25 25 25 26 26 26 27 28 28 29 30 31 31 32 33 33 34 34 35 35 36 36 37 37 38 39 39 40 11 49 16 27 30 10 15 16 10 12 45 17 27 53 22 28 30 22 31 11 41 13 14 16 18 42 15 19 17 43 44 21 22 46 20 47 48 23 50 25 26 51 24 52 24 54 55 56 57 58 59 60 61 29 29 33 34 32 32 35 36 37 62 38 63 39 64 40 65 38 66 67 40 68 69 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 10 5 11 6 41 2 1 11 1 13 10 14 2 1 12 6 18 16 42 2 1 17 7 14 22 46 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 61 62 63 64 65 66 67 68 69 6.8411 10.9693 3.9491 3.8832 9.302 8.5159 5.383 4.883 6.6536 8.3946 7.7145 9.4914 8.2015 6.9814 9.1826 9.9762 6.0065 9.9118 7.8496 10.9077 9.8799 5.784 8.5289 9.5509 11.3281 11.4833 4.383 3.982 3.7595 4.7892 6.5837 5.6452 3.2295 2.769 7.4895 5.5475 2.2318 2 7.4168 6.4392 7.6238 9.1087 6.9043 6.6917 8.0621 6.2113 9.3125 9.9642 6.8318 7.24 10.5508 10.4868 5.3367 8.3262 9.9606 10.7655 11.5887 11.8906 11.9903 11.8402 10.9764 3.3744 2.638 8.045 4.9858 1.7789 1.4082 7.9304 6.3905 1.9857 0.5732 2.2788 -2.2736 1.186 -0.221 1.3779 -0.8128 -0.9523 0.7657 1.4987 -0.4122 2.3721 0.8186 2.1789 0.4556 0.596 -1.3196 3.3526 -1.4092 2.9526 -0.3789 4.1422 3.9409 -2.3166 -0.5915 1.3779 -0.3789 0.596 -1.8502 -1.9916 -2.4436 -1.0991 0.9184 -2.5889 -3.5241 -0.7997 0.2158 -3.6715 -4.1422 0.4074 -0.9 0.2034 1.3667 -0.6435 1.1812 -1.4786 -1.9374 2.6056 3.4653 -1.9162 2.8258 1.9961 4.7282 4.4063 -2.5772 -2.8792 -2.056 -0.9484 -0.0845 -0.2346 -1.7019 1.5244 -2.3135 -3.7867 -1.2232 0.4008 -4.0188 -4.7603 8 8 8 8 5 5 6 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 12 13 13 15 17 19 21 23 28 28 29 30 31 31 32 33 34 35 36 37 39 22 30 22 31 41 1 18 15 19 21 14 23 24 24 29 33 34 32 32 35 36 37 38 39 40 38 40 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1090 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB800000000000000000000000000000162C000003060C1000580160058815000001E00100800000D6CC1980433C083C00200A80227727400820001250200098881B86CC88A663AC0DDB19471886ED703D8D9E7B8C8E08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7S)-7-[[(2S,3aS,4S)-4-hydroxy-2-isobutyl-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7S)-7-[[(2S,3aS,4S)-4-hydroxy-2-(2-methylpropyl)-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7<I>S</I>)-7-[[(2<I>S</I>,3<I>a</I><I>S</I>,4<I>S</I>)-4-hydroxy-2-(2-methylpropyl)-1-oxo-3,3<I>a</I>-dihydro-2<I>H</I>-imidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7S)-7-[[(2S,3aS,4S)-4-hydroxy-2-(2-methylpropyl)-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7S)-7-[[(2S,3aS,4S)-2-(2-methylpropyl)-4-oxidanyl-1-oxidanylidene-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7S)-7-[[(2S,3aS,4S)-4-hydroxy-2-isobutyl-1-keto-3,3a-dihydro-2H-imidaz[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C31H29N5O4/c1-17(2)15-22-29(39)36-25-14-8-5-11-20(25)31(40,30(36)34-22)16-23-26-32-21-12-6-3-9-18(21)28(38)35(26)24-13-7-4-10-19(24)27(37)33-23/h3-14,17,22-23,30,34,40H,15-16H2,1-2H3,(H,33,37)/t22-,23-,30-,31-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MGMRIOLWEROPJY-FPACPZPDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 535.22195442 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C31H29N5O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 535.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CC1C(=O)N2C(N1)C(C3=CC=CC=C32)(CC4C5=NC6=CC=CC=C6C(=O)N5C7=CC=CC=C7C(=O)N4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C[C@H]1C(=O)N2[C@H](N1)[C@@](C3=CC=CC=C32)(C[C@H]4C5=NC6=CC=CC=C6C(=O)N5C7=CC=CC=C7C(=O)N4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 114 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 535.22195442 40 4 4 0 0 0 0 0 1 -1