XO5
Summary
| Name: | (1R,15S)-16-(cyclopropylacetyl)-5-fluoro-20-methyl-9lambda~6~-thia-1,8,16-triazatricyclo[13.3.1.1~3,7~]icosa-3(20),4,6-triene-9,9-dione |
| Formula: | C22 H32 F N3 O3 S |
| Formal charge: | 0 |
| Formula weight: | 437.571 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,15S)-16-(cyclopropylacetyl)-5-fluoro-20-methyl-9lambda~6~-thia-1,8,16-triazatricyclo[13.3.1.1~3,7~]icosa-3(20),4,6-triene-9,9-dione |
| OpenEye OEToolkits | 2.0.7 | 2-cyclopropyl-1-[(1~{R},15~{S})-5-fluoranyl-20-methyl-9,9-bis(oxidanylidene)-9$l^{6}-thia-1,8,16-triazatricyclo[13.3.1.1^{3,7}]icosa-3(20),4,6-trien-16-yl]ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1cc2CN3CCN(C(=O)CC4CC4)C(CCCCCS(=O)(=O)Nc(c1)c2C)C3 |
| InChI | InChI | 1.06 | InChI=1S/C22H32FN3O3S/c1-16-18-12-19(23)13-21(16)24-30(28,29)10-4-2-3-5-20-15-25(14-18)8-9-26(20)22(27)11-17-6-7-17/h12-13,17,20,24H,2-11,14-15H2,1H3/t20-/m0/s1 |
| InChIKey | InChI | 1.06 | BECGOHMCBYNLSS-FQEVSTJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c2C[N@@]3CCN([C@@H](CCCCC[S](=O)(=O)Nc1cc(F)c2)C3)C(=O)CC4CC4 |
| SMILES | CACTVS | 3.385 | Cc1c2C[N]3CCN([CH](CCCCC[S](=O)(=O)Nc1cc(F)c2)C3)C(=O)CC4CC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c2cc(cc1NS(=O)(=O)CCCCC[C@H]3C[N@](C2)CCN3C(=O)CC4CC4)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c2cc(cc1NS(=O)(=O)CCCCCC3CN(C2)CCN3C(=O)CC4CC4)F |
