3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one

C11H15NO — CID 22393031

IUPAC3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one
SMILESCN1CCC2CCC=CC2=CC1=O
InChIInChI=1S/C11H15NO/c1-12-7-6-9-4-2-3-5-10(9)8-11(12)13/h3,5,8-9H,2,4,6-7H2,1H3
InChIKeyFJKQJSKFMZDNGE-UHFFFAOYSA-N
MW177.25 g/mol
LogP1.74
Rot. Bonds

About 3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one

3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one (PubChem CID 22393031) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one.

Molecular Properties

Compound Name3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one
PubChem CID22393031
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one
SMILESCN1CCC2CCC=CC2=CC1=O
InChIInChI=1S/C11H15NO/c1-12-7-6-9-4-2-3-5-10(9)8-11(12)13/h3,5,8-9H,2,4,6-7H2,1H3
InChIKeyFJKQJSKFMZDNGE-UHFFFAOYSA-N
XLogP1.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one?
The IUPAC name of 3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one (CID 22393031) is 3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one.
What is the SMILES notation for 3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one?
The canonical SMILES for 3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one is CN1CCC2CCC=CC2=CC1=O.
What is the InChIKey of 3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one?
The InChIKey is FJKQJSKFMZDNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-12-7-6-9-4-2-3-5-10(9)8-11(12)13/h3,5,8-9H,2,4,6-7H2,1H3.
What are the key properties of 3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one?
3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one has a molecular weight of 177.25 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,8,9,9a-tetrahydro-1H-3-benzazepin-4-one is sourced from PubChem (CID 22393031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).