A novel benzodiazepine derivative was prepared and characterized by elemental analysis, FT-IR, NMR (H-1 and C-13) and HR-MS methods. Its crystal structure was also investigated by single crystal X-ray diffraction. In the title compound, the fused 6- and 7-membered rings adopt chair and twist boat conformations, respectively. In the crystal, the molecules form inversion dimers through N-H...O hydrogen bonds and pack with no unusually short intermolecular contacts, which is in agreement with the results of the Hirshfeld surface analysis. The Hirshfeld surface analysis showed that the H...H contact was the most important interaction for the studied compound. Based on the DFT-B3LYP study, the studied compound owned a little different geometry in the gas phase concerning the solid phase. The molecular docking was performed between the title compound and a mu-opioid receptor. Molecular dynamics studies were also carried up to 50 ns to understand the stability for the title compound complex with the mu-opioid receptor.
