rel-(8aR,12aS)-4-(2,5-difluorobenzoyl)-1-(methoxyacetyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Chemical Structure Depiction of
rel-(8aR,12aS)-4-(2,5-difluorobenzoyl)-1-(methoxyacetyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
rel-(8aR,12aS)-4-(2,5-difluorobenzoyl)-1-(methoxyacetyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Compound characteristics
| Compound ID: | SB83-0610 |
| Compound Name: | rel-(8aR,12aS)-4-(2,5-difluorobenzoyl)-1-(methoxyacetyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one |
| Molecular Weight: | 423.46 |
| Molecular Formula: | C21 H27 F2 N3 O4 |
| Smiles: | COCC(N1CCN(CCNC([C@H]2CCCC[C@@H]12)=O)C(c1cc(ccc1F)F)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.0634 |
| logD: | 1.0634 |
| logSw: | -2.2249 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 66.132 |
| InChI Key: | CZMNOSUOEPLLLN-QAPCUYQASA-N |