3-(3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}phenyl)-8-chloro-2-methyl-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)-8-chloro-2-methyl-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)-8-chloro-2-methyl-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one
Compound characteristics
| Compound ID: | C326-0155 |
| Compound Name: | 3-(3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}phenyl)-8-chloro-2-methyl-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one |
| Molecular Weight: | 561.04 |
| Molecular Formula: | C30 H29 Cl N4 O5 |
| Smiles: | CC12CC(c3cc(ccc3O2)[Cl])NC(N1c1cccc(c1)C(N1CCN(CC1)Cc1ccc2c(c1)OCO2)=O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.1674 |
| logD: | 3.9758 |
| logSw: | -4.5608 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 70.381 |
| InChI Key: | UJXQNLVPKAATFJ-UHFFFAOYSA-N |