Basic information
- Standard SMILES
COc1ccc(CN2CC(Br)=CC[C@@H](NC(=O)OCc3ccccc3)C2=O)c(OC)c1- InChIKey
XAFCEZQETDJJCI-HXUWFJFHSA-N- Molecular formula
- C23H25BrN2O5
- Average molar mass
- 489.4 g/mol
Names & identifiers
- Preferred name
- Benzyl (3R)-6-bromo-1-(2,4-dimethoxybenzyl)-2-oxo-2,3,4,7-tetrahydro-1H-azepin-3-ylcarbamate
- IUPAC
- benzyl N-[(6R)-3-bromo-1-[(2,4-dimethoxyphenyl)methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamate
Names & synonyms
SCHEMBL12219129XAFCEZQETDJJCI-HXUWFJFHSA-NBenzyl (3R)-6-bromo-1-(2,4-dimethoxybenzyl)-2-oxo-2,3,4,7-tetrahydro-1H-azepin-3-ylcarbamate
Database identifiers
- PubChem CID
- 60037867
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 77.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 637
Related reactions
13 records
Compound notes
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