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Basic information
- Standard SMILES
COC(=O)C(CCCBr)N1CCN(c2cccc(OC(F)(F)F)c2)CCC1=O- InChIKey
BKXNBRIDSSENAL-UHFFFAOYSA-N- Molecular formula
- C18H22BrF3N2O4
- Average molar mass
- 467.3 g/mol
- Monoisotopic mass
- 466.0715
Names & identifiers
- Preferred name
- (rac)-5-Bromo-2-[7-oxo-4-(3-trifluoromethoxy-phenyl)-[1,4]diazepan-1-yl]-pentanoic acid methyl ester
- IUPAC
- methyl 5-bromo-2-[7-oxo-4-[3-(trifluoromethoxy)phenyl]-1,4-diazepan-1-yl]pentanoate
Names & synonyms
(rac)-5-Bromo-2-[7-oxo-4-(3-trifluoromethoxy-phenyl)-[1,4]diazepan-1-yl]-pentanoic acid methyl esterSCHEMBL734051(rac)-5-bromo-2-[7-oxo-4-(3-trifluoromethoxy-phenyl)-[1,4 ]diazepan-1-yl]-pentanoic acid methyl ester
Database identifiers
- PubChem CID
- 66782878
Properties
Computed structural propertiesFilling in
- XLogP
- 3.9
- Topological polar surface area
- 59.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 535
Related reactions
1 records
Compound notes
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