3-{[1-Cyano-7-(4-fluoro-phenoxy)-4-hydroxy-isoquinoline-3-carbonyl]amino}-2-cyclopropyl-propionic acid tert-butyl ester
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Basic information
- Standard SMILES
CC(C)(C)OC(=O)C(CNC(=O)c1nc(C#N)c2cc(Oc3ccc(F)cc3)ccc2c1O)C1CC1- InChIKey
SYDMZCXMFLSGAW-UHFFFAOYSA-N- Molecular formula
- C27H26FN3O5
- Average molar mass
- 491.5 g/mol
Names & identifiers
- Preferred name
- 3-{[1-Cyano-7-(4-fluoro-phenoxy)-4-hydroxy-isoquinoline-3-carbonyl]amino}-2-cyclopropyl-propionic acid tert-butyl ester
- IUPAC
- tert-butyl 3-[[1-cyano-7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]-2-cyclopropylpropanoate
Names & synonyms
SCHEMBL15268642SYDMZCXMFLSGAW-UHFFFAOYSA-N3-{[1-Cyano-7-(4-fluoro-phenoxy)-4-hydroxy-isoquinoline-3-carbonyl]amino}-2-cyclopropyl-propionic acid tert-butyl ester
Database identifiers
- PubChem CID
- 89812972
Properties
Computed structural propertiesFilling in
- XLogP
- 5.5
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 842
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Related reactions
1 records
Compound notes
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