24970113 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 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 9 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 18 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 27 27 28 28 28 29 29 29 31 31 31 32 32 33 33 34 34 35 35 36 36 37 38 38 39 39 40 40 41 41 42 17 19 26 24 30 13 18 55 17 20 21 24 25 69 30 32 80 11 12 13 43 14 44 45 15 46 47 17 48 16 49 50 16 51 52 53 54 19 56 57 23 59 22 24 58 60 61 62 63 64 65 66 67 68 28 30 70 27 33 29 35 34 71 72 31 73 74 32 75 76 77 78 36 79 38 39 37 81 37 82 83 40 84 41 85 42 86 42 87 1 2 1 1 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 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 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 13 6 10 17 48 1 1 19 3 18 23 59 1 1 20 7 24 22 58 2 1 25 8 30 28 70 2 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 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 13.2583 5.4641 4.5981 8.9282 9.7942 4.5981 6.3301 8.0622 8.0622 3.732 3.732 2.866 4.5981 2.866 2 2 5.4641 3.732 3.732 7.1962 6.3301 7.1962 2.866 8.0622 8.9282 4.5981 5.4641 9.7942 6.3301 8.9282 7.1962 8.0622 3.6881 10.6603 5.4802 3.68 4.5821 11.5263 10.6603 12.3923 11.5263 12.3923 3.732 4.3426 3.9441 2.4675 3.2646 4.5981 3.2646 2.4675 1.3894 1.788 1.788 1.3894 5.135 3.52 3.1215 6.6592 3.732 5.7101 6.3301 6.9501 7.8162 7.1962 6.5762 2.556 2.3291 3.176 7.5252 8.9282 10.1928 9.3957 6.7287 5.9316 6.7976 7.5947 8.2742 8.6728 3.1548 7.5252 6.0206 3.1419 4.5845 11.5263 10.1233 12.9292 11.5263 -0.9654 3.5346 -0.9654 2.5346 -0.9654 1.0346 2.0346 1.0346 -0.9654 2.5346 3.5346 2.0346 2.0346 4.0346 2.5346 3.5346 2.5346 0.5346 -0.4654 2.5346 1.0346 3.5346 -0.9654 2.0346 0.5346 -1.9654 -2.4654 1.0346 -1.9654 -0.4654 -2.4654 -1.9654 -2.4722 0.5346 -3.5069 -3.5138 -4.0346 1.0346 -0.4654 0.5346 -0.9654 -0.4654 1.9146 3.427 4.1172 1.5597 1.5597 2.8846 4.5096 4.5096 2.6423 1.952 4.1172 3.427 0.7246 1.1172 0.427 2.8446 -1.0854 1.0346 0.4146 1.0346 3.5346 4.1546 3.5346 -0.4284 -1.2754 -1.5023 0.7246 1.1546 1.5096 1.5096 -1.4904 -1.4904 -2.9403 -2.9403 -2.548 -1.8577 -2.156 -0.6554 -3.8106 -3.8217 -4.6546 1.6546 -0.7754 0.8446 -1.5854 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 13 19 20 25 26 26 27 33 34 34 35 36 38 39 40 41 48 23 22 28 27 33 35 36 38 39 37 37 40 41 42 42 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 876 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB9000000000000000000000000000000000000003060C0000000000000014000001F00100000000D3CE1980E320683C004008802215210000208002020000888818E08880E663284B13B973820A4D61198A80798D8A28E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,6S,9R,12R)-6-cyclohexyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,6S,9R,12R)-6-cyclohexyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>R</I>,6<I>S</I>,9<I>R</I>,12<I>R</I>)-6-cyclohexyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,6S,9R,12R)-6-cyclohexyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,6S,9R,12R)-6-cyclohexyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,6S,9R,12R)-6-cyclohexyl-12-(4-fluorobenzyl)-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H45FN4O4/c1-22-21-36-30(26-11-5-4-6-12-26)33(41)38(3)23(2)31(39)37-28(20-24-15-17-27(34)18-16-24)32(40)35-19-9-13-25-10-7-8-14-29(25)42-22/h7-8,10,14-18,22-23,26,28,30,36H,4-6,9,11-13,19-21H2,1-3H3,(H,35,40)(H,37,39)/t22-,23-,28-,30+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AOGQBFWFOJRISL-SLPFSQKISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 580.34248409 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H45FN4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 580.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CNC(C(=O)N(C(C(=O)NC(C(=O)NCCCC2=CC=CC=C2O1)CC3=CC=C(C=C3)F)C)C)C4CCCCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1CN[C@H](C(=O)N([C@@H](C(=O)N[C@@H](C(=O)NCCCC2=CC=CC=C2O1)CC3=CC=C(C=C3)F)C)C)C4CCCCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 99.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 580.34248409 42 4 4 0 0 0 0 0 1 -1