rel-(5aR,8aR)-7-(1-ethyl-5-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-5-methyl-1H-pyrazole-4-carbonyl)-1-[(3-fluorophenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
rel-(5aR,8aR)-7-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-1-[(3-fluorophenyl)methyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
Compound characteristics
| Compound ID: | SB66-1020 |
| Compound Name: | rel-(5aR,8aR)-7-(1-ethyl-5-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: | CCn1c(C)c(cn1)C(N1C[C@H]2CCCC(N(Cc3cccc(c3)F)[C@H]2C1)=O)=O |
| Stereo: | RELATIVE |
| logP: | 1.9278 |
| logD: | 1.9278 |
| logSw: | -2.4419 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 47.11 |
| InChI Key: | RUSGAFHCZHFJQE-XLIONFOSSA-N |