3,6,7,7a,10,11,11a,11b-octahydropyrrolo[2,1-a][2]benzazepin-5-one

C13H17NO — CID 57268068

IUPAC3,6,7,7a,10,11,11a,11b-octahydropyrrolo[2,1-a][2]benzazepin-5-one
SMILESO=C1CCC2C=CCCC2C2C=CCN12
InChIInChI=1S/C13H17NO/c15-13-8-7-10-4-1-2-5-11(10)12-6-3-9-14(12)13/h1,3-4,6,10-12H,2,5,7-9H2
InChIKeyPAQSMNXDUSZGGX-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.13
Rot. Bonds

About 3,6,7,7a,10,11,11a,11b-octahydropyrrolo[2,1-a][2]benzazepin-5-one

3,6,7,7a,10,11,11a,11b-octahydropyrrolo[2,1-a][2]benzazepin-5-one (PubChem CID 57268068) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is 3,6,7,7a,10,11,11a,11b-octahydropyrrolo[2,1-a][2]benzazepin-5-one.

Molecular Properties

Compound Name3,6,7,7a,10,11,11a,11b-octahydropyrrolo[2,1-a][2]benzazepin-5-one
PubChem CID57268068
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name3,6,7,7a,10,11,11a,11b-octahydropyrrolo[2,1-a][2]benzazepin-5-one
SMILESO=C1CCC2C=CCCC2C2C=CCN12
InChIInChI=1S/C13H17NO/c15-13-8-7-10-4-1-2-5-11(10)12-6-3-9-14(12)13/h1,3-4,6,10-12H,2,5,7-9H2
InChIKeyPAQSMNXDUSZGGX-UHFFFAOYSA-N
XLogP2.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6,7,7a,10,11,11a,11b-octahydropyrrolo[2,1-a][2]benzazepin-5-one?
The IUPAC name of 3,6,7,7a,10,11,11a,11b-octahydropyrrolo[2,1-a][2]benzazepin-5-one (CID 57268068) is 3,6,7,7a,10,11,11a,11b-octahydropyrrolo[2,1-a][2]benzazepin-5-one.
What is the SMILES notation for 3,6,7,7a,10,11,11a,11b-octahydropyrrolo[2,1-a][2]benzazepin-5-one?
The canonical SMILES for 3,6,7,7a,10,11,11a,11b-octahydropyrrolo[2,1-a][2]benzazepin-5-one is O=C1CCC2C=CCCC2C2C=CCN12.
What is the InChIKey of 3,6,7,7a,10,11,11a,11b-octahydropyrrolo[2,1-a][2]benzazepin-5-one?
The InChIKey is PAQSMNXDUSZGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c15-13-8-7-10-4-1-2-5-11(10)12-6-3-9-14(12)13/h1,3-4,6,10-12H,2,5,7-9H2.
What are the key properties of 3,6,7,7a,10,11,11a,11b-octahydropyrrolo[2,1-a][2]benzazepin-5-one?
3,6,7,7a,10,11,11a,11b-octahydropyrrolo[2,1-a][2]benzazepin-5-one has a molecular weight of 203.29 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7,7a,10,11,11a,11b-octahydropyrrolo[2,1-a][2]benzazepin-5-one is sourced from PubChem (CID 57268068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).