1,2,3,4,6,7-hexahydro-1-benzazepin-5-one

C10H13NO — CID 143420889

IUPAC1,2,3,4,6,7-hexahydro-1-benzazepin-5-one
SMILESO=C1CCCNC2=C1CCC=C2
InChIInChI=1S/C10H13NO/c12-10-6-3-7-11-9-5-2-1-4-8(9)10/h2,5,11H,1,3-4,6-7H2
InChIKeyWGFOKTIBIROGDI-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.54
Rot. Bonds

About 1,2,3,4,6,7-hexahydro-1-benzazepin-5-one

1,2,3,4,6,7-hexahydro-1-benzazepin-5-one (PubChem CID 143420889) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 1,2,3,4,6,7-hexahydro-1-benzazepin-5-one.

Molecular Properties

Compound Name1,2,3,4,6,7-hexahydro-1-benzazepin-5-one
PubChem CID143420889
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name1,2,3,4,6,7-hexahydro-1-benzazepin-5-one
SMILESO=C1CCCNC2=C1CCC=C2
InChIInChI=1S/C10H13NO/c12-10-6-3-7-11-9-5-2-1-4-8(9)10/h2,5,11H,1,3-4,6-7H2
InChIKeyWGFOKTIBIROGDI-UHFFFAOYSA-N
XLogP1.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7-hexahydro-1-benzazepin-5-one?
The IUPAC name of 1,2,3,4,6,7-hexahydro-1-benzazepin-5-one (CID 143420889) is 1,2,3,4,6,7-hexahydro-1-benzazepin-5-one.
What is the SMILES notation for 1,2,3,4,6,7-hexahydro-1-benzazepin-5-one?
The canonical SMILES for 1,2,3,4,6,7-hexahydro-1-benzazepin-5-one is O=C1CCCNC2=C1CCC=C2.
What is the InChIKey of 1,2,3,4,6,7-hexahydro-1-benzazepin-5-one?
The InChIKey is WGFOKTIBIROGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c12-10-6-3-7-11-9-5-2-1-4-8(9)10/h2,5,11H,1,3-4,6-7H2.
What are the key properties of 1,2,3,4,6,7-hexahydro-1-benzazepin-5-one?
1,2,3,4,6,7-hexahydro-1-benzazepin-5-one has a molecular weight of 163.22 g/mol, XLogP of 1.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,6,7-hexahydro-1-benzazepin-5-one is sourced from PubChem (CID 143420889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).