(3aR*,10aS*)-4-Acetyl-9-benzyl-2,3,3a,4,9,10a-hexahydrobenzo[b]cyclopenta[e][1,4]diazepin-10(1H)-one

HCID 70110285
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Basic information

Standard SMILES
CC(=O)N1c2ccccc2N(Cc2ccccc2)C(=O)[C@H]2CCC[C@H]21
InChIKey
GTFHVNRUJLGRSQ-ZWKOTPCHSA-N
Molecular formula
C21H22N2O2
Average molar mass
334.4 g/mol

Names & identifiers

Preferred name
(3aR*,10aS*)-4-Acetyl-9-benzyl-2,3,3a,4,9,10a-hexahydrobenzo[b]cyclopenta[e][1,4]diazepin-10(1H)-one
IUPAC
(3aS,10aR)-10-acetyl-5-benzyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one

Names & synonyms

SCHEMBL7497633GTFHVNRUJLGRSQ-ZWKOTPCHSA-N(3aR*,10aS*)-4-Acetyl-9-benzyl-2,3,3a,4,9,10a-hexahydrobenzo[b]cyclopenta[e][1,4]diazepin-10(1H)-one

Database identifiers

PubChem CID
70110285

Properties

Computed structural properties

XLogP
2.8
Topological polar surface area
40.6 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
2
Heavy atoms
25

Related reactions

1 records
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Linked notes

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