2,7,7a,8,11,11a,12,12a-octahydro-1H-pyrido[2,1-b][3]benzazepin-6-one

C14H19NO — CID 90685402

IUPAC2,7,7a,8,11,11a,12,12a-octahydro-1H-pyrido[2,1-b][3]benzazepin-6-one
SMILESO=C1CC2CC=CCC2CC2CCC=CN12
InChIInChI=1S/C14H19NO/c16-14-10-12-6-2-1-5-11(12)9-13-7-3-4-8-15(13)14/h1-2,4,8,11-13H,3,5-7,9-10H2
InChIKeyAIDYBYCMMBIAJY-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.87
Rot. Bonds

About 2,7,7a,8,11,11a,12,12a-octahydro-1H-pyrido[2,1-b][3]benzazepin-6-one

2,7,7a,8,11,11a,12,12a-octahydro-1H-pyrido[2,1-b][3]benzazepin-6-one (PubChem CID 90685402) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 2,7,7a,8,11,11a,12,12a-octahydro-1H-pyrido[2,1-b][3]benzazepin-6-one.

Molecular Properties

Compound Name2,7,7a,8,11,11a,12,12a-octahydro-1H-pyrido[2,1-b][3]benzazepin-6-one
PubChem CID90685402
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name2,7,7a,8,11,11a,12,12a-octahydro-1H-pyrido[2,1-b][3]benzazepin-6-one
SMILESO=C1CC2CC=CCC2CC2CCC=CN12
InChIInChI=1S/C14H19NO/c16-14-10-12-6-2-1-5-11(12)9-13-7-3-4-8-15(13)14/h1-2,4,8,11-13H,3,5-7,9-10H2
InChIKeyAIDYBYCMMBIAJY-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 2,7,7a,8,11,11a,12,12a-octahydro-1H-pyrido[2,1-b][3]benzazepin-6-one?
The IUPAC name of 2,7,7a,8,11,11a,12,12a-octahydro-1H-pyrido[2,1-b][3]benzazepin-6-one (CID 90685402) is 2,7,7a,8,11,11a,12,12a-octahydro-1H-pyrido[2,1-b][3]benzazepin-6-one.
What is the SMILES notation for 2,7,7a,8,11,11a,12,12a-octahydro-1H-pyrido[2,1-b][3]benzazepin-6-one?
The canonical SMILES for 2,7,7a,8,11,11a,12,12a-octahydro-1H-pyrido[2,1-b][3]benzazepin-6-one is O=C1CC2CC=CCC2CC2CCC=CN12.
What is the InChIKey of 2,7,7a,8,11,11a,12,12a-octahydro-1H-pyrido[2,1-b][3]benzazepin-6-one?
The InChIKey is AIDYBYCMMBIAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c16-14-10-12-6-2-1-5-11(12)9-13-7-3-4-8-15(13)14/h1-2,4,8,11-13H,3,5-7,9-10H2.
What are the key properties of 2,7,7a,8,11,11a,12,12a-octahydro-1H-pyrido[2,1-b][3]benzazepin-6-one?
2,7,7a,8,11,11a,12,12a-octahydro-1H-pyrido[2,1-b][3]benzazepin-6-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 2,7,7a,8,11,11a,12,12a-octahydro-1H-pyrido[2,1-b][3]benzazepin-6-one is sourced from PubChem (CID 90685402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).