rel-(8aR,12aS)-4-(3-fluoro-4-methylbenzoyl)-1-(methoxyacetyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Chemical Structure Depiction of
rel-(8aR,12aS)-4-(3-fluoro-4-methylbenzoyl)-1-(methoxyacetyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
rel-(8aR,12aS)-4-(3-fluoro-4-methylbenzoyl)-1-(methoxyacetyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Compound characteristics
| Compound ID: | SB83-0690 |
| Compound Name: | rel-(8aR,12aS)-4-(3-fluoro-4-methylbenzoyl)-1-(methoxyacetyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one |
| Molecular Weight: | 419.5 |
| Molecular Formula: | C22 H30 F N3 O4 |
| Smiles: | Cc1ccc(cc1F)C(N1CCNC([C@H]2CCCC[C@H]2N(CC1)C(COC)=O)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.1742 |
| logD: | 1.1742 |
| logSw: | -2.2687 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 66.132 |
| InChI Key: | HOCKEXBORRMOOW-HKUYNNGSSA-N |