rel-(5aR,8aR)-7-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-1-[(3-fluorophenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
Chemical Structure Depiction of
rel-(5aR,8aR)-7-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-1-[(3-fluorophenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
rel-(5aR,8aR)-7-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-1-[(3-fluorophenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
Compound characteristics
| Compound ID: | SB66-0138 |
| Compound Name: | rel-(5aR,8aR)-7-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-1-[(3-fluorophenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one |
| Molecular Weight: | 398.48 |
| Molecular Formula: | C22 H27 F N4 O2 |
| Smiles: | CCn1cc(C(N2C[C@H]3CCCC(N(Cc4cccc(c4)F)[C@H]3C2)=O)=O)c(C)n1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.6912 |
| logD: | 1.6912 |
| logSw: | -2.1121 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 48.039 |
| InChI Key: | VLHPAMXMHSRAOS-XLIONFOSSA-N |