Basic information
- Standard SMILES
CC(C)(C)OC(=O)N1CCc2ccc(Cl)c(SCc3ccc(Br)c(F)c3)c2CC1- InChIKey
UWMIDXAMGGGSEL-UHFFFAOYSA-N- Molecular formula
- C22H24BrClFNO2S
- Average molar mass
- 500.9 g/mol
Names & identifiers
- Preferred name
- 6-(4-bromo-3-fluorobenzylthio)-3-tert-butoxycarbonyl-7-chloro-2,3,4,5-tetrahydro-1H-benzo[d]azepine
- IUPAC
- tert-butyl 6-[(4-bromo-3-fluorophenyl)methylsulfanyl]-7-chloro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
Names & synonyms
SCHEMBL506946UWMIDXAMGGGSEL-UHFFFAOYSA-N6-(4-bromo-3-fluorobenzylthio)-3-tert-butoxycarbonyl-7-chloro-2,3,4,5-tetrahydro-1H-benzo[d]azepine
Database identifiers
- PubChem CID
- 57656268
Properties
Computed structural properties
- XLogP
- 6.5
- Topological polar surface area
- 54.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 563
Related reactions
17 records
Compound notes
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