3-(3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}phenyl)-2,8-dimethyl-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one
Chemical Structure Depiction of
3-(3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}phenyl)-2,8-dimethyl-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one
3-(3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}phenyl)-2,8-dimethyl-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one
Compound characteristics
| Compound ID: | C201-0097 |
| Compound Name: | 3-(3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}phenyl)-2,8-dimethyl-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one |
| Molecular Weight: | 540.62 |
| Molecular Formula: | C31 H32 N4 O5 |
| Smiles: | Cc1ccc2c(c1)C1CC(C)(N(C(N1)=O)c1cccc(c1)C(N1CCN(CC1)Cc1ccc3c(c1)OCO3)=O)O2 |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 3.911 |
| logD: | 3.7194 |
| logSw: | -3.9814 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 70.381 |
| InChI Key: | ATCUJSPGAZACRV-UHFFFAOYSA-N |