7-Chloro-8-hydroxy-1-(4'-(4-fluorobenzyl)thiophenyl)-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
Basic information
- CAS
154540-50-8- Standard SMILES
CN1CCc2cc(Cl)c(O)cc2C(c2ccc(SCc3ccc(F)cc3)cc2)C1- InChIKey
IZYJWVAIDPHRFD-UHFFFAOYSA-N- Molecular formula
- C24H23ClFNOS
- Average molar mass
- 428 g/mol
- Monoisotopic mass
- 427.1172914
Overview
structure given in first source; a dopamine D1 and D2 receptor-based imaging agent
Names & identifiers
- Preferred name
- 7-Chloro-8-hydroxy-1-(4'-(4-fluorobenzyl)thiophenyl)-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
- IUPAC
- 8-chloro-5-[4-[(4-fluorophenyl)methylsulfanyl]phenyl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
- English name
- 7-chloro-8-hydroxy-1-(4'-(4-fluorobenzyl)thiophenyl)-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
- Molecular formula
- C24H23ClFNOS
- Molecular weight
- 427.96
Names & synonyms
7-Chloro-8-hydroxy-1-(4'-(4-fluorobenzyl)thiophenyl)-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepineRefChem:914277BT-Sch154540-50-88-chloro-5-[4-[(4-fluorophenyl)methylsulfanyl]phenyl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol7-Chloro-1-[4-[(4-Fluorophenyl)Methylsulfanyl]Phenyl]-3-Methyl-1,2,4,5-Tetrahydro-3-Benzazepin-8-Olorb1698020DTXSID50935010AKOS040750925T306038-Chloro-5-(4-{[(4-fluorophenyl)methyl]sulfanyl}phenyl)-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol1H-3-Benzazepin-7-ol, 8-chloro-5-[4-[[(4-fluorophenyl)methyl]thio]phenyl]-2,3,4,5-tetrahydro-3-methyl-
Database identifiers
- CAS
154540-50-8- PubChem CID
- 197653
- DTXSID
DTXSID50935010
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 48.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 509
Chemistry & industry
Applications
DescriptionBT-Sch is a dopamine D1 and D2 receptor-based imaging agent.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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