Crystal structure, Hirshfeld surface analysis, DFT and the mol­ecular docking studies of 3-(2-chloro­acet­yl)-2,4,6,8-tetra­phenyl-3,7-di­azabicyclo­[3.3.1]nonan-9-one

In the bicyclic title compound, C₃₃H₂₉ClN₂O₂, the two piperidine rings of the di­aza­bicylco moiety adopt distorted-chair conformations.

In the title compound, C₃₃H₂₉ClN₂O₂, the two piperidine rings of the di­aza­bicyclo moiety adopt distorted-chair conformations. Inter­molecular C—H⋯π inter­actions are mainly responsible for the crystal packing. The inter­molecular inter­actions were qu­anti­fied and analysed using Hirshfeld surface analysis, revealing that H⋯H inter­actions contribute most to the crystal packing (52.3%). The mol­ecular structure was further optimized by density functional theory (DFT) at the B3LYP/6–31 G(d,p) level and is compared with the experimentally determined mol­ecular structure in the solid state.