60159039 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 16 9 9 9 9 8 8 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 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 6 6 7 7 8 9 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 23 23 23 24 24 25 27 27 28 28 29 30 31 31 31 33 33 34 34 35 35 36 36 37 37 10 11 14 33 32 32 32 38 16 19 20 25 22 26 15 22 23 26 31 55 29 59 16 17 39 20 40 18 41 42 19 43 44 21 45 46 47 26 48 49 24 50 51 52 25 27 28 29 53 30 54 30 56 32 57 58 34 35 36 60 37 61 38 62 38 63 2 2 1 1 1 1 1 1 1 1 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 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 15 12 17 16 39 2 1 16 6 15 20 40 1 1 19 6 21 18 45 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 14.9385 2 2.3608 3.3674 18.4103 8.0983 10.6994 11.0821 5.4564 15.4352 14.4419 9.6994 4.5961 14.0706 8.9923 8.9923 8.0983 7.1923 7.1923 9.6994 6.3282 10.6994 9.3167 11.4065 11.4065 5.4602 12.3004 12.3004 13.2065 13.2065 3.7282 2.8641 15.8065 15.8103 16.6706 16.6783 17.5385 17.5424 8.8878 8.8878 8.5029 7.7047 6.9832 6.5814 7.1958 9.1624 9.8598 5.9315 6.7285 9.8895 9.0794 8.7439 12.2933 12.2933 4.5985 13.7422 4.1249 3.3278 14.0682 15.2746 16.6682 16.6807 18.0742 0.4128 -1.6555 -0.2881 -2.0163 -1.5738 -1.1494 -1.3218 2.0163 0.3578 1.2807 -0.4552 1.0924 -1.1455 0.9095 0.3853 -0.6147 0.92 0.4061 -0.6355 -1.3218 -1.1388 1.0924 2.0163 0.3853 -0.6147 -0.6422 0.92 -1.1494 0.4061 -0.6355 -0.6489 -1.1522 -0.0839 -1.0839 0.4195 -1.5805 -0.0772 -1.0772 1.2289 -1.4582 1.3898 1.399 0.9898 0.3 -1.2555 -1.6318 -1.9207 -1.6153 -1.6122 2.2536 2.5891 1.779 1.5399 -1.7693 -1.7655 -0.9476 -0.1724 -0.1755 1.5294 -1.3959 1.0395 -2.2005 0.2349 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 15 16 19 24 24 25 27 28 29 33 33 34 35 36 37 39 40 21 25 27 28 29 30 30 34 35 36 37 38 38 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 954 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E07B39C0400000000000000000000000000000000000346080000000160000014000001F04104000000C3CE1D81E32C783C00402880225525070C208102422000888990E6CC80F263684B59B873968E6F6119AE987BCC8A08E00400040000800000080008000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2R,4aS,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2R,4aS,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2<I>R</I>,4<I>a</I><I>S</I>,12<I>a</I><I>S</I>)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4<I>a</I>,12,12<I>a</I>-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-<I>N</I>-(2,2,2-trifluoroethyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2R,4aS,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2R,4aS,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxidanylidene-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[2,2,2-tris(fluoranyl)ethyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2R,4aS,12aS)-8-[(4-fluorophenyl)sulfonylamino]-6-keto-5-methyl-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H25F4N3O6S/c1-31-19-8-5-16(11-22(32)29-13-24(26,27)28)37-21(19)12-36-20-9-4-15(10-18(20)23(31)33)30-38(34,35)17-6-2-14(25)3-7-17/h2-4,6-7,9-10,16,19,21,30H,5,8,11-13H2,1H3,(H,29,32)/t16-,19+,21-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FVXBGMBMLZPPSG-LKUPVBHCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 559.14001935 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H25F4N3O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 559.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2CCC(OC2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CC(=O)NCC(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CC(=O)NCC(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 122 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 559.14001935 38 3 3 0 0 0 0 0 1 -1