Basic information
- Standard SMILES
CCOC(=O)N1CCN(C2Cc3cc(Br)ccc3Sc3ccccc32)CC1.Cl- InChIKey
YOSNGFOOZHIBFR-UHFFFAOYSA-N- Molecular formula
- C21H24BrClN2O2S
- Average molar mass
- 483.8 g/mol
Names & identifiers
- Preferred name
- 1-Carbethoxy-4-(2-bromo-10,11-dihydro-dibenzo[b,f]thiepin-10-yl)-piperazine hydrochloride
- IUPAC
- ethyl 4-(3-bromo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine-1-carboxylate;hydrochloride
Names & synonyms
SCHEMBL11706280YOSNGFOOZHIBFR-UHFFFAOYSA-N1-carbethoxy-4-(2-bromo-10,11-dihydro-dibenzo[b,f]thiepin-10-yl)-piperazine hydrochloride1-carbethoxy-4-(2-bromo- 10,11-dihydro-dibenzo-[b,f]thiepin-10-yl)-piperazine hydrochloride
Database identifiers
- PubChem CID
- 21481145
Properties
Computed structural properties
- Topological polar surface area
- 58.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 514
Related reactions
2 records
Compound notes
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