Synonyms: RPR 260243 | RPR-260243
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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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1
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Rotatable bonds
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7
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Topological polar surface area
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79.73
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Molecular weight
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510.18
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XLogP
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4.6
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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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COc1ccc2c(c1)c(ccn2)C(=O)CCC1CCN(CC1C(=O)O)CC#Cc1cc(F)cc(c1F)F
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Isomeric SMILES
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COc1ccc2c(c1)c(ccn2)C(=O)CC[C@@H]1CCN(C[C@@H]1C(=O)O)CC#Cc1cc(F)cc(c1F)F
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InChI
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InChI=1S/C28H25F3N2O4/c1-37-20-5-6-25-22(15-20)21(8-10-32-25)26(34)7-4-17-9-12-33(16-23(17)28(35)36)11-2-3-18-13-19(29)14-24(30)27(18)31/h5-6,8,10,13-15,17,23H,4,7,9,11-12,16H2,1H3,(H,35,36)/t17-,23+/m1/s1
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InChI Key
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VWNMWKSURFWKAL-HXOBKFHXSA-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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