IX6
Summary
| Name: | (11S)-10-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-11-{2-fluoro-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide |
| Formula: | C30 H32 F N3 O6 S |
| Formal charge: | 0 |
| Formula weight: | 581.655 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (11S)-10-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-11-{2-fluoro-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide |
| OpenEye OEToolkits | 1.5.0 | (2,5-dimethyl-1,3-oxazol-4-yl)-[(5S)-5-[2-fluoro-4-(2-methylprop-2-enoxy)phenyl]-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Fc1cc(OCC(=C)/C)ccc1C4C5=C(Nc2c(O)cccc2N4C(=O)c3nc(oc3C)C)CC(CS5(=O)=O)(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=C)COc1ccc([C@@H]2N(C(=O)c3nc(C)oc3C)c4cccc(O)c4NC5=C2[S](=O)(=O)CC(C)(C)C5)c(F)c1 |
| SMILES | CACTVS | 3.341 | CC(=C)COc1ccc([CH]2N(C(=O)c3nc(C)oc3C)c4cccc(O)c4NC5=C2[S](=O)(=O)CC(C)(C)C5)c(F)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(nc(o1)C)C(=O)N2c3cccc(c3NC4=C([C@@H]2c5ccc(cc5F)OCC(=C)C)S(=O)(=O)CC(C4)(C)C)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(nc(o1)C)C(=O)N2c3cccc(c3NC4=C(C2c5ccc(cc5F)OCC(=C)C)S(=O)(=O)CC(C4)(C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C30H32FN3O6S/c1-16(2)14-39-19-10-11-20(21(31)12-19)27-28-22(13-30(5,6)15-41(28,37)38)33-26-23(8-7-9-24(26)35)34(27)29(36)25-17(3)40-18(4)32-25/h7-12,27,33,35H,1,13-15H2,2-6H3/t27-/m0/s1 |
| InChIKey | InChI | 1.03 | NNKOFEVRZHVHLU-MHZLTWQESA-N |
