Basic information
- Standard SMILES
CC(C)(C)OC(=O)N1CCc2ccc(Cl)c(SCc3ccc(Br)cn3)c2CC1- InChIKey
CAADZURFGIVOBK-UHFFFAOYSA-N- Molecular formula
- C21H24BrClN2O2S
- Average molar mass
- 483.8 g/mol
Names & identifiers
- Preferred name
- 3-tert-butoxycarbonyl-6-(5-bromopyridin-2-ylmethylthio)-7-chloro-2,3,4,5-tetrahydro-1H-benzo[d]azepine
- IUPAC
- tert-butyl 6-[(5-bromo-2-pyridinyl)methylsulfanyl]-7-chloro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
Names & synonyms
SCHEMBL506827CAADZURFGIVOBK-UHFFFAOYSA-N3-tert-butoxycarbonyl-6-(5-bromo-pyridin-2-ylmethylthio)-7-chloro-2,3,4,5-tetrahydro-1H-benzo[d]azepine3-tert-butoxycarbonyl-6-(5-bromopyridin-2-ylmethylthio)-7-chloro-2,3,4,5-tetrahydro-1H-benzo[d]azepine6-(5-bromo-pyridin-2-ylmethylthio)-3-tert-butoxycarbonyl-7-chloro-2,3,4,5-tetrahydro-1H-benzo[d]azepine6-(5-bromopyridin-2-ylmethylthio)-3-tert-butoxycarbonyl-7-chloro-2,3,4,5-tetrahydro-1h benzo[d]azepine6-(5-bromopyridin-2-ylmethylthio)-3-tert-butoxycarbonyl-7-chloro-2,3,4,5-tetrahydro-1H-benzo[d]azepine
Database identifiers
- PubChem CID
- 57656249
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 67.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 533
Related reactions
21 records
Compound notes
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