The tetrahydrodiazepine ring in the title molecule, C₁₁H₁₂N₂O, adopts a twisted envelope conformation. In the crystal, inversion dimers are formed by NH⋯O hydrogen bonds which are connected into corrugated layers by NH⋯O hydrogen bonds and CH⋯π(ring) interactions. However, the Hirshfeld surface analysis indicated that the most important intermolecular interaction for the title compound is the H⋯H contact. Moreover, the DFT-B3LYP study showed that the title compound should have a slightly different geometry in the gas phase with respect to that in the solid phase. The antitumor activity of the novel tetrahydrodiazepine derivative is investigated by investigating its binding affinity into the active site of Checkpoint Kinase Chk1/SB218078. Docking outputs reveal moderate Checkpoint Kinase inhibition by tetrahydrodiazepine derivative.

标题分子C ₁₁ H ₁₂ N ₂ O中的四氢二氮杂卓环具有扭曲的包膜构象。在晶体中，反型二聚体是由N H⋯O氢键形成的，它们通过N H⋯O氢键和C连接到波纹层中H⋯π（ring）相互作用。但是，Hirshfeld表面分析表明，标题化合物最重要的分子间相互作用是H⋯H接触。此外，DFT-B3LYP研究表明，标题化合物在气相中的几何形状应与在固相中的几何形状略有不同。通过研究其在Checkpoint激酶Chk1 / SB218078活性位点的结合亲和力，研究了新型四氢二氮杂卓衍生物的抗肿瘤活性。对接输出显示四氢二氮杂ze衍生物具有中等的Checkpoint激酶抑制作用。