(7bR,11aS)-N-(3-chlorobenzyl)-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 60071908
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Basic information

Standard SMILES
Clc1cccc(CNc2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCSC3)c1
InChIKey
CBJFQOUZPVAQGB-PMACEKPBSA-N
Molecular formula
C21H24ClN3S
Average molar mass
386 g/mol

Names & identifiers

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

Names & synonyms

SCHEMBL6505137CBJFQOUZPVAQGB-PMACEKPBSA-N(7bR,11aS)-N-(3-chlorobenzyl)-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
60071908

Properties

Computed structural properties

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

Related reactions

2 records
New reaction record

Linked notes

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