Itraconazole (ITZ) is a mixture of four cis-stereoisomers that inhibit CYP3A4 potently and coordinate CYP3A4 heme via the triazole nitrogen. However, (2R,4S,2'R)-ITZ and (2R,4S,2'S)-ITZ also undergo stereoselective sequential metabolism by CYP3A4 at a site distant from the triazole ring to 3'-OH-ITZ, keto-ITZ, and N-desalkyl-ITZ. This stereoselective metabolism demonstrates specific interaction...

The periselectivity and chemoselectivity of the addition of transition metal oxides of the type ReO3L (L = Cl, CH3, OCH3 and Cp) to ethenone have been explored at the MO6 and B3LYP/LACVP* levels of theory. The activation barriers and reaction energies for the stepwise and concerted addition pathways involving multiple spin states have been computed. In the reaction of ReO3L (L = Cl(-), OCH3, CH...

The asymmetric unit of the title compound, C(11)H(11)BrN(2)O(4), contains two crystallographically independent mol-ecules in which the bromo-phenyl rings are oriented at dihedral angles of 39.28 (3)°. The dioxolane rings adopt envelope conformations. Intra-molecular N-H⋯O hydrogen bonds result in the formation of four five-membered rings, having planar and envelope conformations. In the crystal...