4,4a,5,6,6a,7,8,12a-octahydro-1H-pyrido[1,2-b][2]benzazepin-12-one

C14H19NO — CID 67512881

IUPAC4,4a,5,6,6a,7,8,12a-octahydro-1H-pyrido[1,2-b][2]benzazepin-12-one
SMILESO=C1C2CC=CCC2CCC2CCC=CN12
InChIInChI=1S/C14H19NO/c16-14-13-7-2-1-5-11(13)8-9-12-6-3-4-10-15(12)14/h1-2,4,10-13H,3,5-9H2
InChIKeyIKSUXVHBOKYZQS-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.87
Rot. Bonds

About 4,4a,5,6,6a,7,8,12a-octahydro-1H-pyrido[1,2-b][2]benzazepin-12-one

4,4a,5,6,6a,7,8,12a-octahydro-1H-pyrido[1,2-b][2]benzazepin-12-one (PubChem CID 67512881) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 4,4a,5,6,6a,7,8,12a-octahydro-1H-pyrido[1,2-b][2]benzazepin-12-one.

Molecular Properties

Compound Name4,4a,5,6,6a,7,8,12a-octahydro-1H-pyrido[1,2-b][2]benzazepin-12-one
PubChem CID67512881
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name4,4a,5,6,6a,7,8,12a-octahydro-1H-pyrido[1,2-b][2]benzazepin-12-one
SMILESO=C1C2CC=CCC2CCC2CCC=CN12
InChIInChI=1S/C14H19NO/c16-14-13-7-2-1-5-11(13)8-9-12-6-3-4-10-15(12)14/h1-2,4,10-13H,3,5-9H2
InChIKeyIKSUXVHBOKYZQS-UHFFFAOYSA-N
XLogP2.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.87
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 4,4a,5,6,6a,7,8,12a-octahydro-1H-pyrido[1,2-b][2]benzazepin-12-one?
The IUPAC name of 4,4a,5,6,6a,7,8,12a-octahydro-1H-pyrido[1,2-b][2]benzazepin-12-one (CID 67512881) is 4,4a,5,6,6a,7,8,12a-octahydro-1H-pyrido[1,2-b][2]benzazepin-12-one.
What is the SMILES notation for 4,4a,5,6,6a,7,8,12a-octahydro-1H-pyrido[1,2-b][2]benzazepin-12-one?
The canonical SMILES for 4,4a,5,6,6a,7,8,12a-octahydro-1H-pyrido[1,2-b][2]benzazepin-12-one is O=C1C2CC=CCC2CCC2CCC=CN12.
What is the InChIKey of 4,4a,5,6,6a,7,8,12a-octahydro-1H-pyrido[1,2-b][2]benzazepin-12-one?
The InChIKey is IKSUXVHBOKYZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c16-14-13-7-2-1-5-11(13)8-9-12-6-3-4-10-15(12)14/h1-2,4,10-13H,3,5-9H2.
What are the key properties of 4,4a,5,6,6a,7,8,12a-octahydro-1H-pyrido[1,2-b][2]benzazepin-12-one?
4,4a,5,6,6a,7,8,12a-octahydro-1H-pyrido[1,2-b][2]benzazepin-12-one has a molecular weight of 217.31 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a,5,6,6a,7,8,12a-octahydro-1H-pyrido[1,2-b][2]benzazepin-12-one is sourced from PubChem (CID 67512881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).