24792623 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 35 17 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 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 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 15 18 18 18 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 35 36 36 37 35 34 14 16 17 19 10 13 19 14 16 18 17 19 26 11 15 17 12 14 38 13 16 39 20 40 23 41 42 21 22 43 28 29 24 44 45 25 46 47 48 49 50 27 51 52 27 53 54 32 33 55 56 30 57 31 58 34 59 34 60 35 61 36 62 37 37 63 64 1 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 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 10 7 11 15 17 1 1 11 10 14 12 38 2 1 12 11 16 13 39 2 1 13 7 12 20 40 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 8.6285 9.8138 4.5704 5.6552 6.6859 9.526 7.7716 4.8532 8.2663 6.9626 6.1536 6.4626 7.4626 5.1595 6.1536 5.6569 7.2723 3.9021 8.5744 8.0504 3.6942 3.159 5.2401 2.7431 2.2079 8.8541 2 7.6437 9.0449 8.2315 9.6327 8.4474 9.8487 9.226 9.0352 10.4364 10.0297 5.8899 6.7242 7.1812 5.8069 6.5996 4.031 4.3138 3.7805 2.8679 3.6475 5.4922 4.6737 4.9879 3.0342 2.2546 1.5883 2.1216 1.6714 1.4252 7.0271 9.2971 7.9793 10.2493 7.8308 10.1008 11.053 10.3941 -4.5819 4.5819 -0.4106 2.928 -1.9477 0.1158 0.3948 1.343 -1.1368 -0.193 0.3948 1.3458 1.3458 0.3974 -0.7808 1.928 -1.1376 1.6521 -0.1916 2.1548 2.6302 0.9829 -0.3741 2.9392 1.292 -1.9458 2.2701 3.0684 2.0503 3.8774 2.8593 -2.8593 -1.8413 3.7729 -3.6684 -2.6503 -3.5638 -0.4133 2.1546 1.8983 -1.2948 -1.2115 1.0456 2.6518 3.2442 0.4355 0.6012 0.1923 -0.1219 -0.9405 3.4867 3.3209 1.2703 0.678 2.7959 2.0378 3.1332 1.4839 4.4438 2.7945 -2.9241 -1.2749 -2.5855 -4.0654 6 6 6 5 8 8 8 8 8 8 8 8 8 8 8 8 10 11 12 13 20 20 26 26 28 29 30 31 32 33 35 36 15 38 39 20 28 29 32 33 30 31 34 34 35 36 37 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 981 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800041000000000000000000000000162C580003060C0000000162C00014000001E0240000001ADAAC1982433C0830000008802255250008200002107040888018866A888603AC1D3B1942008688722C8CA371D8BC09E84000000010000000800000002000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,2R,7S,8R)-4-(3-bromophenyl)-7-(4-chlorophenyl)-10-cyclohexyl-2-ethyl-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 2021.05.07 (1S,2R,7S,8R)-4-(3-bromophenyl)-7-(4-chlorophenyl)-10-cyclohexyl-2-ethyl-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 2021.05.07 (1<I>S</I>,2<I>R</I>,7<I>S</I>,8<I>R</I>)-4-(3-bromophenyl)-7-(4-chlorophenyl)-10-cyclohexyl-2-ethyl-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 2021.05.07 (1S,2R,7S,8R)-4-(3-bromophenyl)-7-(4-chlorophenyl)-10-cyclohexyl-2-ethyl-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 2021.05.07 (1S,2R,7S,8R)-4-(3-bromophenyl)-7-(4-chlorophenyl)-10-cyclohexyl-2-ethyl-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 2021.05.07 (1S,2R,7S,8R)-4-(3-bromophenyl)-7-(4-chlorophenyl)-10-cyclohexyl-2-ethyl-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-diquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H27BrClN3O4/c1-2-28-22-21(24(34)31(25(22)35)19-8-4-3-5-9-19)23(16-11-13-18(30)14-12-16)33(28)27(37)32(26(28)36)20-10-6-7-17(29)15-20/h6-7,10-15,19,21-23H,2-5,8-9H2,1H3/t21-,22-,23-,28-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DTUOASTXNKBUKY-TZTMDHJLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 583.08735 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H27BrClN3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 584.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC12C3C(C(N1C(=O)N(C2=O)C4=CC(=CC=C4)Br)C5=CC=C(C=C5)Cl)C(=O)N(C3=O)C6CCCCC6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@]12[C@@H]3[C@H]([C@H](N1C(=O)N(C2=O)C4=CC(=CC=C4)Br)C5=CC=C(C=C5)Cl)C(=O)N(C3=O)C6CCCCC6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 583.08735 37 4 4 0 0 0 0 0 1 -1