NMR and molecular modelling based conformational analysis of some N-alkyl 1- and 2-benzazepinones: useful central nervous system agent design motifs

Biochem Biophys Res Commun. 1994 Nov 30;205(1):98-104. doi: 10.1006/bbrc.1994.2635.

Abstract

Variable temperature 1H NMR lineshape analyses and 13C NMR spin-lattice relaxation time studies were undertaken to characterise the conformationally dynamic N-alkyl 1- and 2-benzazepinones 1 and 2. For 1, dynamic interchange between two mirror-image puckered forms of the azepine ring occurs with a barrier of 56 kJ mol-1. There is a significantly greater degree of ring flexibility in the case of 2. Molecular modelling studies were used to examine the degree of sidechain flexibility in these compounds.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Benzazepines / chemistry*
  • Benzazepines / pharmacology
  • Central Nervous System / drug effects*
  • Drug Design
  • Magnetic Resonance Spectroscopy
  • Models, Molecular
  • Molecular Conformation

Substances

  • Benzazepines