Basic information
- Standard SMILES
Clc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCSC3)c(Cl)c1- InChIKey
JUKFCCUJQUJCLF-HKUYNNGSSA-N- Molecular formula
- C20H20Cl2N2S
- Average molar mass
- 391.4 g/mol
Names & identifiers
- Preferred name
- (7bR,11aS)-6-(2,4-dichlorophenyl)-1,2,7b,8,9,10,11,11a-octahydro-4H-pyrido[4,3-b][1,4]thiazepino[6,5,4-hi]indole
- IUPAC
- (11S,16R)-3-(2,4-dichlorophenyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
Names & synonyms
SCHEMBL6784796JUKFCCUJQUJCLF-HKUYNNGSSA-N(7bR,11aS)-6-(2,4-dichlorophenyl)-1,2,7b,8,9,10,11,11a-octahydro-4H-pyrido[4,3-b][1,4]thiazepino[6,5,4-hi]indole
Database identifiers
- PubChem CID
- 60071835
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 40.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 492
Related reactions
1 records
Compound notes
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