Basic information
- Standard SMILES
Clc1cccc(Nc2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCSC3)c1Cl- InChIKey
JKQNJPJQEORPSH-YJBOKZPZSA-N- Molecular formula
- C20H21Cl2N3S
- Average molar mass
- 406.4 g/mol
Names & identifiers
- Preferred name
- (7bR,11aS)-N-(2,3-dichlorophenyl)-1,2,7b,8,9,10,11,11 a-octahydro-4H-pyrido[4,3-b][1,4]thiazepino[6,5,4-hi]indol-6-amine
- IUPAC
- (11S,16R)-N-(2,3-dichlorophenyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
Names & synonyms
SCHEMBL6492810JKQNJPJQEORPSH-YJBOKZPZSA-N(7bR,11aS)-N-(2,3-dichlorophenyl)-1,2,7b,8,9,10,11,11 a-octahydro-4H-pyrido[4,3-b][1,4]thiazepino[6,5,4-hi]indol-6-amine(7bR,11aS)-N-(2,3-dichlorophenyl)-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
- 60071808
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 509
Related reactions
2 records
Compound notes
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