Basic information
- Standard SMILES
Fc1ccc(CNc2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCSC3)cc1Cl- InChIKey
SXUHRKGAZFDHQU-PXNSSMCTSA-N- Molecular formula
- C21H23ClFN3S
- Average molar mass
- 403.9 g/mol
Names & identifiers
- Preferred name
- (7bR,11aS)-N-(3-chloro-4-fluorobenzyl)-1,2,7b,8,9,10,11,11a-octahydro-4H-pyrido[4,3-b][1,4]thiazepino[6,5,4-hi]indol-6-amine
- IUPAC
- (11S,16R)-N-[(3-chloro-4-fluorophenyl)methyl]-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
Names & synonyms
SCHEMBL6501180SXUHRKGAZFDHQU-PXNSSMCTSA-N(7bR,11aS)-N-(3-chloro-4-fluorobenzyl)-1,2,7b,8,9,10,11,11a-octahydro-4H-pyrido[4,3-b][1,4]thiazepino[6,5,4-hi]indol-6-amine
Database identifiers
- PubChem CID
- 60071886
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 526
Related reactions
1 records
Compound notes
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