11664206 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 9 9 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 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 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 15 15 17 17 17 18 18 18 19 19 20 20 20 21 21 21 23 23 23 24 24 25 25 25 27 27 28 28 28 29 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 38 38 39 39 40 41 41 41 16 19 24 22 26 15 17 48 16 18 20 22 23 60 26 30 70 13 14 15 42 14 43 44 45 46 16 47 19 49 50 21 22 51 52 53 54 55 56 57 58 59 25 26 61 27 32 31 62 63 28 33 29 64 65 30 66 67 68 69 35 36 34 71 37 72 37 73 38 74 39 75 76 40 77 40 78 41 1 1 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 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 15 8 12 16 47 1 1 18 9 22 21 51 2 1 23 10 26 25 61 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 13.0263 13.3923 12.0263 4.732 3.866 8.1962 9.0622 3.866 5.5981 7.3301 7.3301 3 2.5 2 3.866 4.732 3 6.4641 3 5.5981 6.4641 7.3301 8.1962 3.866 9.0622 8.1962 4.732 5.5981 6.4641 7.3301 9.9282 2.956 4.7481 2.948 10.7942 9.9282 3.8501 11.6603 10.7942 11.6603 12.5263 2.8395 2.975 2.025 1.4174 1.8923 3.866 4.403 2.788 2.3894 5.9272 2.3894 2.788 4.9781 5.5981 6.2181 7.0841 6.4641 5.8441 6.7932 8.1962 9.4607 8.6636 5.9966 5.1996 6.0656 6.8626 7.5422 7.9407 6.7932 2.4227 5.2886 2.4099 10.7942 9.3913 3.8525 12.1972 10.7942 0.1507 -1.2154 -1.5814 3.7846 -0.7154 2.7846 -0.7154 1.2846 2.2846 1.2846 -0.7154 2.7846 3.6507 2.7846 2.2846 2.7846 0.7846 2.7846 -0.2154 1.2846 3.7846 2.2846 0.7846 -1.7154 1.2846 -0.2154 -2.2154 -1.7154 -2.2154 -1.7154 0.7846 -2.2222 -3.2569 -3.2638 1.2846 -0.2154 -3.7846 0.7846 -0.7154 -0.2154 -0.7154 2.1858 4.0492 4.0492 2.9967 2.174 3.1346 0.9746 1.3672 0.677 3.0946 -0.1077 -0.798 1.2846 0.6646 1.2846 3.7846 4.4046 3.7846 0.9746 1.4046 1.7596 1.7596 -1.2404 -1.2404 -2.6903 -2.6903 -2.298 -1.6077 -0.4054 -1.906 -3.5606 -3.5717 1.9046 -0.5254 -4.4046 1.0946 -1.3354 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 15 18 23 24 24 27 31 31 32 33 34 35 36 38 39 47 21 25 27 32 33 35 36 34 37 37 38 39 40 40 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 892 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 00000371F07BB980000000000000000000001800000000000000306000000000000000014000001F00100000000D2CE19816320683C004008802215210000208002020000888818E08880E663284B13B973820A4D61198A80798D8E28E40000000000800008000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-[[4-(trifluoromethyl)phenyl]methyl]-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 (6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-[[4-(trifluoromethyl)phenyl]methyl]-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 (6<I>S</I>,9<I>R</I>,12<I>R</I>)-6-cyclopropyl-8,9-dimethyl-12-[[4-(trifluoromethyl)phenyl]methyl]-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 (6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-[[4-(trifluoromethyl)phenyl]methyl]-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 (6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-[[4-(trifluoromethyl)phenyl]methyl]-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 (6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-[4-(trifluoromethyl)benzyl]-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/C30H37F3N4O4/c1-19-27(38)36-24(18-20-9-13-23(14-10-20)30(31,32)33)28(39)35-15-5-7-21-6-3-4-8-25(21)41-17-16-34-26(22-11-12-22)29(40)37(19)2/h3-4,6,8-10,13-14,19,22,24,26,34H,5,7,11-12,15-18H2,1-2H3,(H,35,39)(H,36,38)/t19-,24-,26+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UMRFQLWVRFCHER-OXTYCOSGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 574.27669016 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H37F3N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 574.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(=O)NC(C(=O)NCCCC2=CC=CC=C2OCCNC(C(=O)N1C)C3CC3)CC4=CC=C(C=C4)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1C(=O)N[C@@H](C(=O)NCCCC2=CC=CC=C2OCCN[C@H](C(=O)N1C)C3CC3)CC4=CC=C(C=C4)C(F)(F)F 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 2021.05.07 574.27669016 41 3 3 0 0 0 0 0 1 -1