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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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7
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Hydrogen bond donors
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1
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Rotatable bonds
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7
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Topological polar surface area
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103.91
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Molecular weight
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486.22
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XLogP
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3.58
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No. Lipinski's rules broken
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0
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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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N#CC1(CCN(C1=O)c1cc(C)nc(c1)C(=O)NCc1cc(F)cc(c1)c1cnn(c1)C)C1(C)CC1
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Isomeric SMILES
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N#CC1(CCN(C1=O)c1cc(C)nc(c1)C(=O)NCc1cc(F)cc(c1)c1cnn(c1)C)C1(C)CC1
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InChI
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InChI=1S/C27H27FN6O2/c1-17-8-22(34-7-6-27(16-29,25(34)36)26(2)4-5-26)12-23(32-17)24(35)30-13-18-9-19(11-21(28)10-18)20-14-31-33(3)15-20/h8-12,14-15H,4-7,13H2,1-3H3,(H,30,35)
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InChI Key
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PFICVJYRZDMEIX-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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