24790396 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 35 8 8 8 8 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 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 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 16 16 16 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 29 31 31 32 32 33 34 34 34 30 13 14 15 17 10 12 17 13 14 19 15 17 20 10 11 13 35 15 16 12 14 36 18 37 38 39 40 24 25 21 22 23 28 29 41 42 43 44 45 46 47 48 49 26 50 27 51 30 52 30 53 31 54 32 55 33 56 33 57 34 58 59 60 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 9 10 13 11 35 2 1 10 6 15 9 16 2 1 11 9 14 12 36 2 1 12 6 11 18 37 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 8.8627 3.6193 4.7041 5.7348 8.5749 6.8206 3.9021 7.3153 5.2026 6.0116 5.5116 6.5116 4.2085 4.7058 6.3212 5.2026 7.6233 7.0994 2.9511 7.9031 2 3.2601 2.642 8.0939 6.6926 8.6817 7.2804 7.4963 8.8976 8.2749 8.0841 9.4854 9.0786 9.6664 4.9388 5.7732 6.2301 4.8381 4.701 5.567 2.1916 1.4103 1.8084 3.8497 3.4517 2.6704 2.0524 2.4504 3.2317 8.3461 6.076 9.2983 7.0282 6.8797 9.1498 7.832 10.102 9.1648 10.0309 10.168 4.4774 -0.5152 2.8235 -2.0522 0.0112 0.2902 1.2385 -1.2413 0.2902 -0.2975 1.2413 1.2413 0.2928 1.8235 -1.2422 -0.8853 -0.2961 2.0503 1.5475 -2.0503 1.8566 2.4986 0.5965 1.9458 2.9639 2.7548 3.7729 -2.9639 -1.9458 3.6684 -3.7729 -2.7548 -3.6684 -4.4774 -0.5178 2.05 1.7937 -0.3837 -1.2498 -1.3869 2.4462 2.0481 1.2669 2.307 3.0882 2.6902 0.7881 0.0068 0.4049 1.3794 3.0287 2.69 4.3393 -3.0287 -1.3794 -4.3393 -2.69 -4.8418 -4.979 -4.1129 6 6 6 5 8 8 8 8 8 8 8 8 8 8 8 8 9 10 11 12 18 18 20 20 24 25 26 27 28 29 31 32 35 16 36 18 24 25 28 29 26 27 30 30 31 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 916 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800001000000000000000000000000162C58000306000000000162C00014000001E0040000001ADA8C1980433C0830000008802255250008200002102040888018864A888603AC0D1B1942008688722C8CA371D8BC09E8A000000000000001400000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,7S,8R)-7-(4-bromophenyl)-10-tert-butyl-2-methyl-4-(p-tolyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,7S,8R)-7-(4-bromophenyl)-10-tert-butyl-2-methyl-4-(4-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,2<I>R</I>,7<I>S</I>,8<I>R</I>)-7-(4-bromophenyl)-10-<I>tert</I>-butyl-2-methyl-4-(4-methylphenyl)-4,6,10-triazatricyclo[6.3.0.0<SUP>2,6</SUP>]undecane-3,5,9,11-tetrone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,7S,8R)-7-(4-bromophenyl)-10-tert-butyl-2-methyl-4-(4-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,7S,8R)-7-(4-bromophenyl)-10-tert-butyl-2-methyl-4-(4-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,7S,8R)-7-(4-bromophenyl)-10-tert-butyl-2-methyl-4-(p-tolyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-diquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H26BrN3O4/c1-14-6-12-17(13-7-14)28-23(33)26(5)19-18(21(31)30(22(19)32)25(2,3)4)20(29(26)24(28)34)15-8-10-16(27)11-9-15/h6-13,18-20H,1-5H3/t18-,19-,20-,26-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WGBWSMHIQRVTOQ-QIRMHMFVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 523.11067 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H26BrN3O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 524.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)N2C(=O)C3(C4C(C(N3C2=O)C5=CC=C(C=C5)Br)C(=O)N(C4=O)C(C)(C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)N2C(=O)[C@]3([C@@H]4[C@H]([C@H](N3C2=O)C5=CC=C(C=C5)Br)C(=O)N(C4=O)C(C)(C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 523.11067 34 4 4 0 0 0 0 0 1 -1