CAS 1257856-33-9

Phenylmethyl 3,4,5,6,8,9-hexahydro-4-oxo-7H-pyrimido[4,5-d]azepine-7-carboxylate

Description:

Phenylmethyl 3,4,5,6,8,9-hexahydro-4-oxo-7H-pyrimido[4,5-d]azepine-7-carboxylate is a complex organic compound characterized by its unique bicyclic structure, which incorporates both pyrimidine and azepine moieties. This compound features a carboxylate functional group, contributing to its potential solubility in polar solvents. The presence of multiple rings and a carbonyl group indicates that it may exhibit interesting chemical reactivity, including potential for hydrogen bonding and interactions with biological targets. Its phenylmethyl substituent suggests that it may possess lipophilic properties, which could influence its pharmacokinetics if evaluated for medicinal applications. The compound's structural complexity may also confer specific stereochemical properties, impacting its biological activity. As with many organic compounds, its stability, reactivity, and potential applications would depend on the specific conditions under which it is studied, including pH, temperature, and the presence of other reactive species. Further investigation through experimental studies would be necessary to fully elucidate its characteristics and potential uses.

Formula: C₁₆H₁₇N₃O₃

InChI: InChI=1S/C16H17N3O3/c20-15-13-6-8-19(9-7-14(13)17-11-18-15)16(21)22-10-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,17,18,20)

InChI key: InChIKey=WTZSHDLQNYLPCO-UHFFFAOYSA-N

SMILES: O=C1C2=C(CCN(C(OCC3=CC=CC=C3)=O)CC2)NC=N1

Synonyms:

• Phenylmethyl 3,4,5,6,8,9-hexahydro-4-oxo-7H-pyrimido[4,5-d]azepine-7-carboxylate
• 7H-Pyrimido[4,5-d]azepine-7-carboxylic acid, 3,4,5,6,8,9-hexahydro-4-oxo-, phenylmethyl ester