2-benzyl-1,3,3a,4,6,7,8,8a-octahydropyrrolo[3,4-d]azepin-5-one

C15H20N2O — CID 58266913

IUPAC2-benzyl-1,3,3a,4,6,7,8,8a-octahydropyrrolo[3,4-d]azepin-5-one
SMILESO=C1CC2CN(Cc3ccccc3)CC2CCN1
InChIInChI=1S/C15H20N2O/c18-15-8-14-11-17(10-13(14)6-7-16-15)9-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,16,18)
InChIKeyZBWIBHYHBCWKJC-UHFFFAOYSA-N
MW244.34 g/mol
LogP1.64
Rot. Bonds2

About 2-benzyl-1,3,3a,4,6,7,8,8a-octahydropyrrolo[3,4-d]azepin-5-one

2-benzyl-1,3,3a,4,6,7,8,8a-octahydropyrrolo[3,4-d]azepin-5-one (PubChem CID 58266913) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-benzyl-1,3,3a,4,6,7,8,8a-octahydropyrrolo[3,4-d]azepin-5-one.

Molecular Properties

Compound Name2-benzyl-1,3,3a,4,6,7,8,8a-octahydropyrrolo[3,4-d]azepin-5-one
PubChem CID58266913
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name2-benzyl-1,3,3a,4,6,7,8,8a-octahydropyrrolo[3,4-d]azepin-5-one
SMILESO=C1CC2CN(Cc3ccccc3)CC2CCN1
InChIInChI=1S/C15H20N2O/c18-15-8-14-11-17(10-13(14)6-7-16-15)9-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,16,18)
InChIKeyZBWIBHYHBCWKJC-UHFFFAOYSA-N
XLogP1.64
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-benzyl-1,3,3a,4,6,7,8,8a-octahydropyrrolo[3,4-d]azepin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-chlorophenyl)methyl]-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
CID 134787823
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(3aS,6aS)-5-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 171906519
2-[(2,6-dimethyl-4-pyridinyl)methyl]-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
CID 134789326
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
(3aS,8aR)-2-benzyl-1,3,3a,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-4-one
CID 98010274
(3aS,10bS)-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66821521
(1S,5S)-3-benzyl-3-azabicyclo[3.2.1]octan-8-ol
CID 24823154
(3R,5R)-1-benzyl-3,5-dimethylpiperidin-4-one
CID 56828035
4-(2-oxopiperidin-4-yl)piperidin-2-one
CID 66803450
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 11356376
(1R,5S)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-one
CID 10036798

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,3,3a,4,6,7,8,8a-octahydropyrrolo[3,4-d]azepin-5-one?
The IUPAC name of 2-benzyl-1,3,3a,4,6,7,8,8a-octahydropyrrolo[3,4-d]azepin-5-one (CID 58266913) is 2-benzyl-1,3,3a,4,6,7,8,8a-octahydropyrrolo[3,4-d]azepin-5-one.
What is the SMILES notation for 2-benzyl-1,3,3a,4,6,7,8,8a-octahydropyrrolo[3,4-d]azepin-5-one?
The canonical SMILES for 2-benzyl-1,3,3a,4,6,7,8,8a-octahydropyrrolo[3,4-d]azepin-5-one is O=C1CC2CN(Cc3ccccc3)CC2CCN1.
What is the InChIKey of 2-benzyl-1,3,3a,4,6,7,8,8a-octahydropyrrolo[3,4-d]azepin-5-one?
The InChIKey is ZBWIBHYHBCWKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c18-15-8-14-11-17(10-13(14)6-7-16-15)9-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,16,18).
What are the key properties of 2-benzyl-1,3,3a,4,6,7,8,8a-octahydropyrrolo[3,4-d]azepin-5-one?
2-benzyl-1,3,3a,4,6,7,8,8a-octahydropyrrolo[3,4-d]azepin-5-one has a molecular weight of 244.34 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,3,3a,4,6,7,8,8a-octahydropyrrolo[3,4-d]azepin-5-one is sourced from PubChem (CID 58266913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).