(7bR,11aS)-N-(2,5-difluorobenzyl)-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 60071802
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Basic information

Standard SMILES
Fc1ccc(F)c(CNc2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCSC3)c1
InChIKey
VPONELZEYKMPHU-ICSRJNTNSA-N
Molecular formula
C21H23F2N3S
Average molar mass
387.5 g/mol

Names & identifiers

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

Names & synonyms

SCHEMBL6503116VPONELZEYKMPHU-ICSRJNTNSA-N(7bR,11aS)-N-(2,5-difluorobenzyl)-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
60071802

Properties

Computed structural properties

XLogP
3.5
Topological polar surface area
52.6 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
6
Rotatable bonds
3
Heavy atoms
27

Related reactions

1 records
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Compound notes

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