Basic information
- Standard SMILES
CCOCC(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCO[C@H]1c1ccc(Cl)c(F)c1- InChIKey
BQLMIHVJHYYUOS-BEFAXECRSA-N- Molecular formula
- C21H30ClFN2O5
- Average molar mass
- 444.9 g/mol
Names & identifiers
- Preferred name
- tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-{[(ethoxyacetyl)amino]methyl}-1,4-oxazepane-4-carboxylate
- IUPAC
- tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[[(2-ethoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate
Names & synonyms
SCHEMBL1279989BQLMIHVJHYYUOS-BEFAXECRSA-Ntert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-{[(ethoxyacetyl)amino]methyl}-1,4-oxazepane-4-carboxylate
Database identifiers
- PubChem CID
- 66975262
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 77.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 574
Related reactions
2 records
Compound notes
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