rel-(6aR,9aR)-8-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-(4-fluorophenyl)-4,5,6,6a,7,8,9,9a-octahydropyrrolo[3,4-f][1,2,4]triazolo[4,3-a]azepine
Chemical Structure Depiction of
rel-(6aR,9aR)-8-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-(4-fluorophenyl)-4,5,6,6a,7,8,9,9a-octahydropyrrolo[3,4-f][1,2,4]triazolo[4,3-a]azepine
rel-(6aR,9aR)-8-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-(4-fluorophenyl)-4,5,6,6a,7,8,9,9a-octahydropyrrolo[3,4-f][1,2,4]triazolo[4,3-a]azepine
Compound characteristics
| Compound ID: | SB05-0002 |
| Compound Name: | rel-(6aR,9aR)-8-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-(4-fluorophenyl)-4,5,6,6a,7,8,9,9a-octahydropyrrolo[3,4-f][1,2,4]triazolo[4,3-a]azepine |
| Molecular Weight: | 394.49 |
| Molecular Formula: | C22 H27 F N6 |
| Smiles: | CCn1c(C)c(CN2C[C@H]3CCCc4nnc(c5ccc(cc5)F)n4[C@H]3C2)cn1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.378 |
| logD: | -1.6863 |
| logSw: | -2.1245 |
| Hydrogen bond acceptors count: | 4 |
| Polar surface area: | 43.476 |
| InChI Key: | ZOMOTYQVHBVVOQ-XLIONFOSSA-N |