rel-(6aR,9aR)-N-(3-chlorophenyl)-1-(4-fluorophenyl)-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-f][1,2,4]triazolo[4,3-a]azepine-8(4H)-carboxamide
Chemical Structure Depiction of
rel-(6aR,9aR)-N-(3-chlorophenyl)-1-(4-fluorophenyl)-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-f][1,2,4]triazolo[4,3-a]azepine-8(4H)-carboxamide
rel-(6aR,9aR)-N-(3-chlorophenyl)-1-(4-fluorophenyl)-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-f][1,2,4]triazolo[4,3-a]azepine-8(4H)-carboxamide
Compound characteristics
| Compound ID: | SB05-0007 |
| Compound Name: | rel-(6aR,9aR)-N-(3-chlorophenyl)-1-(4-fluorophenyl)-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-f][1,2,4]triazolo[4,3-a]azepine-8(4H)-carboxamide |
| Molecular Weight: | 425.89 |
| Molecular Formula: | C22 H21 Cl F N5 O |
| Smiles: | C1Cc2nnc(c3ccc(cc3)F)n2[C@H]2CN(C[C@H]2C1)C(Nc1cccc(c1)[Cl])=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 4.0437 |
| logD: | 4.0434 |
| logSw: | -4.3859 |
| Hydrogen bond acceptors count: | 4 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 51.288 |
| InChI Key: | RUDKCRVBQWPFDC-BEFAXECRSA-N |