(7bR,11aS)-N-[2-(trifluoromethyl)benzyl]-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 60071910
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Basic information

Standard SMILES
FC(F)(F)c1ccccc1CNc1cc2c3c(c1)[C@@H]1CNCC[C@@H]1N3CCSC2
InChIKey
NZBHRKJNLQYFPW-ICSRJNTNSA-N
Molecular formula
C22H24F3N3S
Average molar mass
419.5 g/mol

Names & identifiers

Preferred name
(7bR,11aS)-N-[2-(trifluoromethyl)benzyl]-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-[[2-(trifluoromethyl)phenyl]methyl]-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine

Names & synonyms

(7bR,11aS)-N-[2-(trifluoromethyl)benzyl]-1,2,7b,8,9,10,11,11a-octahydro-4H-pyrido[4,3-b][1,4]thiazepino[6,5,4-hi]indol-6-amineSCHEMBL6491096

Database identifiers

PubChem CID
60071910

Properties

Computed structural properties

XLogP
4.2
Topological polar surface area
52.6 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
7
Rotatable bonds
3
Heavy atoms
29

Related reactions

1 records
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Linked notes

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