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1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 10 11 15 12 44 2 1 11 4 13 10 45 2 1 14 7 24 25 50 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 70 71 72 73 74 75 76 77 78 79 80 81 9.3404 9.5249 10.9271 6.6115 6.8186 8.6774 7.1938 8.9856 5.0363 8.3186 7.6115 8.0598 7.9942 7.4526 9.2846 5.2455 6.1115 4.3795 6.1115 4.3795 3.6425 5.2455 4.0476 8.4185 6.7455 9.3683 9.5944 5.7041 3.4695 2.6144 10.3598 5.2616 3.4527 3.4614 2 4.3635 2.422 10.7425 10.9685 11.7339 10.1337 11.96 12.3427 8.4791 7.2671 8.2203 8.6798 8.0212 7.3889 6.8537 9.445 9.8834 9.1241 5.8015 6.6485 9.0362 8.4726 6.3071 6.3071 7.1839 9.3954 8.763 9.1025 9.9718 10.0863 5.2427 6.1182 6.1656 2.9362 2.3683 5.802 3.7119 2.9233 1.3836 4.3659 2.0599 9.2762 10.7313 11.9712 12.3374 12.9574 3.1697 4.5718 4.3872 -0.0476 -1.2065 -4.4113 -2.2206 1.0068 -3.3855 -0.7547 -0.0476 -1.7206 0.8763 -3.1866 -0.4959 -2.4136 -1.9136 -1.9136 -0.9136 -0.9136 -2.5807 -0.4136 -3.4885 -3.4454 -3.8937 1.9307 0.2134 -4.1298 -0.4068 -2.4575 2.0612 0.6279 -4.336 0.6348 -3.291 1.1556 -4.2366 2.9851 1.2678 3.1156 3.7784 1.3984 2.3222 -0.1558 0.4679 -2.3195 -1.7206 1.4957 1.0105 -3.0261 -1.0948 -0.3354 0.103 -1.4506 -1.2236 -3.3914 -2.8278 -3.4553 -4.3321 -4.3321 2.5501 2.0649 -0.164 -0.2784 0.5909 -4.5438 -4.5912 -3.7157 -0.723 -1.8884 0.9316 -4.8992 0.9427 -3.2244 1.7756 -4.7399 -4.5718 0.695 3.6884 0.9065 2.4032 8 8 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 14 16 18 20 20 21 21 22 23 29 30 31 31 32 33 34 35 38 39 40 42 16 23 15 13 25 18 21 22 29 23 30 32 33 34 35 38 39 36 37 36 37 40 42 43 43 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 921 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F31800000000000000000000000000001600000003060C000000000005801F400001F00000800000D3CE19E1632C0F30C1600A8032572540082802027022008D821B86CD80A76F2C0B5B997710866C601D8E90798D9F39E80000000001200000000000000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (10R,11S)-13-[(1R)-2-hydroxy-1-methyl-ethyl]-11,16-dimethyl-10-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (10<I>R</I>,11<I>S</I>)-13-[(2<I>R</I>)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.0<SUP>2,7</SUP>.0<SUP>17,22</SUP>]docosa-1(15),2,4,6,17,19,21-heptaen-14-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (10R,11S)-11,16-dimethyl-10-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-[(2R)-1-oxidanylpropan-2-yl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (10R,11S)-13-[(1R)-2-hydroxy-1-methyl-ethyl]-11,16-dimethyl-10-[[methyl-[2-(trifluoromethyl)benzyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H38F3N3O3/c1-22-17-40(23(2)20-41)33(42)32-31(27-14-8-10-16-29(27)39(32)4)26-13-7-5-12-25(26)21-43-30(22)19-38(3)18-24-11-6-9-15-28(24)34(35,36)37/h5-16,22-23,30,41H,17-21H2,1-4H3/t22-,23+,30-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AZIJFCJKAWQBQX-BURCIIJTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 593.28652657 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H38F3N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 593.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(C(=O)C2=C(C3=CC=CC=C3COC1CN(C)CC4=CC=CC=C4C(F)(F)F)C5=CC=CC=C5N2C)C(C)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC=CC=C4C(F)(F)F)C5=CC=CC=C5N2C)[C@H](C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 57.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 593.28652657 43 3 3 0 0 0 0 0 1 -1