Basic information
- Standard SMILES
N#Cc1ccccc1CNc1cc2c3c(c1)[C@@H]1CNCC[C@@H]1N3CCSC2- InChIKey
YECLKSNXXWLSGK-SFTDATJTSA-N- Molecular formula
- C22H24N4S
- Average molar mass
- 376.5 g/mol
Names & identifiers
- Preferred name
- 2-([(7bR,11aS)-1,2,7b,8,9,10,11,11a-octahydro-4H-pyrido[4,3-b][1,4]thiazepino[6,5,4-hi]indol-6-ylamino]methyl]benzonitrile
- IUPAC
- 2-[[[(11S,16R)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl]amino]methyl]benzonitrile
Names & synonyms
2-([(7bR,11aS)-1,2,7b,8,9,10,11,11a-octahydro-4H-pyrido[4,3-b][1,4]thiazepino[6,5,4-hi]indol-6-ylamino]methyl]benzonitrile2-{[(7bR,11aS)-1,2,7b,8,9,10,11,11a-octahydro-4H-pyrido[4,3-b][1,4]thiazepino[6,5,4-hi]indol-6-ylamino]methyl}benzonitrileSCHEMBL6497940YECLKSNXXWLSGK-SFTDATJTSA-N
Database identifiers
- PubChem CID
- 60071839
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 76.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 574
Related reactions
2 records
Compound notes
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