2,3,6,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-4-one

C10H15NO — CID 24977911

IUPAC2,3,6,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-4-one
SMILESO=C1CCCC2C=CCCCN12
InChIInChI=1S/C10H15NO/c12-10-7-4-6-9-5-2-1-3-8-11(9)10/h2,5,9H,1,3-4,6-8H2
InChIKeyZWGJDNCVNJYODC-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.72
Rot. Bonds

About 2,3,6,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-4-one

2,3,6,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-4-one (PubChem CID 24977911) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 2,3,6,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-4-one.

Molecular Properties

Compound Name2,3,6,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-4-one
PubChem CID24977911
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name2,3,6,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-4-one
SMILESO=C1CCCC2C=CCCCN12
InChIInChI=1S/C10H15NO/c12-10-7-4-6-9-5-2-1-3-8-11(9)10/h2,5,9H,1,3-4,6-8H2
InChIKeyZWGJDNCVNJYODC-UHFFFAOYSA-N
XLogP1.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.72
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 2,3,6,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-4-one?
The IUPAC name of 2,3,6,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-4-one (CID 24977911) is 2,3,6,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-4-one.
What is the SMILES notation for 2,3,6,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-4-one?
The canonical SMILES for 2,3,6,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-4-one is O=C1CCCC2C=CCCCN12.
What is the InChIKey of 2,3,6,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-4-one?
The InChIKey is ZWGJDNCVNJYODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c12-10-7-4-6-9-5-2-1-3-8-11(9)10/h2,5,9H,1,3-4,6-8H2.
What are the key properties of 2,3,6,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-4-one?
2,3,6,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-4-one has a molecular weight of 165.24 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-4-one is sourced from PubChem (CID 24977911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).