8-chloro-2-methyl-3-{4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl}-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one
Chemical Structure Depiction of
8-chloro-2-methyl-3-{4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl}-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one
8-chloro-2-methyl-3-{4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl}-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one
Compound characteristics
| Compound ID: | C432-0336 |
| Compound Name: | 8-chloro-2-methyl-3-{4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl}-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one |
| Molecular Weight: | 548 |
| Molecular Formula: | C28 H26 Cl N5 O5 |
| Smiles: | CC12CC(c3cc(ccc3O2)[Cl])NC(N1c1ccc(cc1)C(N1CCN(CC1)c1ccc(cc1)[N+]([O-])=O)=O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.6323 |
| logD: | 4.6323 |
| logSw: | -5.01 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 86.367 |
| InChI Key: | JZYMFTQPMYPITM-UHFFFAOYSA-N |