(3-fluoro-4-methoxyphenyl)[rel-(6aR,9aR)-1-(4-fluorophenyl)-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-f][1,2,4]triazolo[4,3-a]azepin-8(4H)-yl]methanone
Chemical Structure Depiction of
(3-fluoro-4-methoxyphenyl)[rel-(6aR,9aR)-1-(4-fluorophenyl)-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-f][1,2,4]triazolo[4,3-a]azepin-8(4H)-yl]methanone
(3-fluoro-4-methoxyphenyl)[rel-(6aR,9aR)-1-(4-fluorophenyl)-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-f][1,2,4]triazolo[4,3-a]azepin-8(4H)-yl]methanone
Compound characteristics
| Compound ID: | SB05-0012 |
| Compound Name: | (3-fluoro-4-methoxyphenyl)[rel-(6aR,9aR)-1-(4-fluorophenyl)-5,6,6a,7,9,9a-hexahydropyrrolo[3,4-f][1,2,4]triazolo[4,3-a]azepin-8(4H)-yl]methanone |
| Molecular Weight: | 424.45 |
| Molecular Formula: | C23 H22 F2 N4 O2 |
| Smiles: | COc1ccc(cc1F)C(N1C[C@H]2CCCc3nnc(c4ccc(cc4)F)n3[C@H]2C1)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.9114 |
| logD: | 2.9112 |
| logSw: | -3.1843 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 50.097 |
| InChI Key: | VMHRQYVXILIMBP-QFBILLFUSA-N |