(7bR,11aS)-N-[(1S)-1-phenylethyl]-1,2,7b,8,9,10,11,11a-octahydro-4H-pyrido[4,3-b][1,4]thiazepino[6,5,4-hi]indol-6-amine

HCID 60071869
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Basic information

Standard SMILES
C[C@H](Nc1cc2c3c(c1)[C@@H]1CNCC[C@@H]1N3CCSC2)c1ccccc1
InChIKey
MAWMFBOXKCZYJM-JHVJFLLYSA-N
Molecular formula
C22H27N3S
Average molar mass
365.5 g/mol

Names & identifiers

Preferred name
(7bR,11aS)-N-[(1S)-1-phenylethyl]-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-[(1S)-1-phenylethyl]-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine

Names & synonyms

SCHEMBL6501191MAWMFBOXKCZYJM-JHVJFLLYSA-N(7bR,11aS)-N-[(1S)-1-phenylethyl]-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
60071869

Properties

Computed structural properties

XLogP
3.7
Topological polar surface area
52.6 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
4
Rotatable bonds
3
Heavy atoms
26

Related reactions

1 records
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Compound notes

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