Synonyms: L 838,417 | L-838417
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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5
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Hydrogen bond donors
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0
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Rotatable bonds
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5
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Topological polar surface area
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83.02
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Molecular weight
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399.16
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XLogP
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5.9
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No. Lipinski's rules broken
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1
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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Fc1ccc(c(c1)c1nnc2n1nc(OCc1ncnn1C)c(c2)C(C)(C)C)F
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Isomeric SMILES
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Fc1ccc(c(c1)c1nnc2n1nc(OCc1ncnn1C)c(c2)C(C)(C)C)F
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InChI
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InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3
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InChI Key
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BQDUNOMMYOKHEP-UHFFFAOYSA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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