rel-(5aR,8aR)-7-(2-ethylbutanoyl)-1-[(3-fluorophenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
Chemical Structure Depiction of
rel-(5aR,8aR)-7-(2-ethylbutanoyl)-1-[(3-fluorophenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
rel-(5aR,8aR)-7-(2-ethylbutanoyl)-1-[(3-fluorophenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
Compound characteristics
| Compound ID: | SB66-0940 |
| Compound Name: | rel-(5aR,8aR)-7-(2-ethylbutanoyl)-1-[(3-fluorophenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one |
| Molecular Weight: | 360.47 |
| Molecular Formula: | C21 H29 F N2 O2 |
| Smiles: | CCC(CC)C(N1C[C@H]2CCCC(N(Cc3cccc(c3)F)[C@H]2C1)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 3.2747 |
| logD: | 3.2747 |
| logSw: | -3.2154 |
| Hydrogen bond acceptors count: | 4 |
| Polar surface area: | 33.456 |
| InChI Key: | IQUPUAVVUHUBAY-MJGOQNOKSA-N |