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Molecular design of heterocycles. 6. Hetarenes with bridge nitrogen atom. 4. Strategy and tactics for computer prediction of new recyclizations in the azolopyridine series with bridge nitrogen atom

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Chemistry of Heterocyclic Compounds Aims and scope

Abstract

Based on the previously developed program for computer prediction of recyclization (GREH) and analysis of literature data on ring opening in bridged azolopyridines, we propose specific types of substituted substrates capable of undergoing previously unknown classes of isomerization and recyclization. We discuss the criteria for expert assessment of the computer predictions and heuristic principles for design of the structures of such substrates (the empirical principle of the maximally alternant tree in the bicycle), increasing the probability of experimental observation of the predicted conversions.

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Dedicated to É. Ya. Lukevits on his 60th birthday.

For communications 4 and 5, see [1, 2].

M. V. Lomonosov State University, Moscow 119899. Translated from Khimiya Geterotsiklicheskikh Soedinenii, Nos. 11–12, pp. 1564–1580, November–December, 1996. Original article submitted October 15, 1996.

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Babaev, E.V., Zefirov, N.S. Molecular design of heterocycles. 6. Hetarenes with bridge nitrogen atom. 4. Strategy and tactics for computer prediction of new recyclizations in the azolopyridine series with bridge nitrogen atom. Chem Heterocycl Compd 32, 1344–1357 (1996). https://doi.org/10.1007/BF01169965

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