![structure of octahydropyrido[1,2-a][1,4]diazepin-5(2H)-one](https://molwiki.oss-cn-hongkong.aliyuncs.com/structure/67/1000577-67-2.svg)
octahydropyrido[1,2-a][1,4]diazepin-5(2H)-one
CAS No.:
1000577-67-2
M. Wt:
168.23600
M. Fa:
C9H16N2O
InChI Key:
VFOPBKHLYOFDNX-UHFFFAOYSA-N
Names and Identifiers of 1000577-67-2
CAS Number |
1000577-67-2 |
|---|---|
IUPAC Name |
2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-5-one |
InChI |
InChI=1S/C9H16N2O/c12-9-4-5-10-7-8-3-1-2-6-11(8)9/h8,10H,1-7H2 |
InChIKey |
VFOPBKHLYOFDNX-UHFFFAOYSA-N |
Canonical SMILES |
C1CCN2C(C1)CNCCC2=O |
Physical and chemical properties of 1000577-67-2
Boiling Point |
314.228ºC at 760 mmHg |
|---|---|
Density |
1.106 g/cm3 |
Exact Mass |
168.12600 |
Flash Point |
143.84ºC |
LogP |
0.62750 |
Molecular Formula |
C9H16N2O |
Molecular Weight |
168.23600 |
PSA |
32.34000 |
Applications of 1000577-67-2
Octahydropyrido[1,2-a][1,4]diazepin-5(2H)-one has potential applications in various fields:
- Pharmaceuticals: Its unique structure makes it a candidate for developing new drugs targeting neurological disorders and infections.
- Chemical intermediates: It can serve as a building block for synthesizing more complex molecules in organic chemistry.
- Research tools: The compound may be used in biochemical assays to study its interactions with biological targets.
Interaction Studies of 1000577-67-2
Interaction studies involving octahydropyrido[1,2-a][1,4]diazepin-5(2H)-one focus on understanding how it interacts with biological macromolecules. Key areas include:
- Protein binding studies: Investigating how the compound binds to proteins can provide insights into its mechanism of action.
- Receptor affinity assays: Assessing its affinity for various neurotransmitter receptors will help elucidate its potential therapeutic effects.
- Metabolic stability assessments: Understanding how the compound is metabolized in vivo is crucial for evaluating its pharmacokinetic properties.
Several compounds share structural similarities with octahydropyrido[1,2-a][1,4]diazepin-5(2H)-one. Here are some notable examples:
| Compound Name | Structure Type | Unique Features |
|---|---|---|
| 1,4-Diazepan-5-one | Bicyclic diazepanone | Known for anxiolytic properties |
| 2-Aminoquinoline | Heterocyclic amine | Exhibits antimicrobial activity |
| Benzodiazepine derivatives | Bicyclic compounds | Widely used as anxiolytics and sedatives |
| Octahydroquinazoline | Saturated bicyclic amine | Potential neuroprotective effects |
Biological Activity of 1000577-67-2
Research indicates that octahydropyrido[1,2-a][1,4]diazepin-5(2H)-one exhibits significant biological activity. It has been studied for its potential effects on:
- Central Nervous System: Compounds with similar structures often show promise as anxiolytics or antidepressants due to their ability to modulate neurotransmitter systems.
- Antimicrobial properties: Some derivatives have demonstrated activity against various bacterial strains, suggesting potential applications in treating infections.
- Anti-inflammatory effects: Preliminary studies indicate that this compound may possess anti-inflammatory properties, making it a candidate for further investigation in inflammatory diseases.