6-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-one

C15H13NO — CID 71082388

IUPAC6-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-one
SMILESCC1CC2=CC(=O)C=CC2=Nc2ccccc21
InChIInChI=1S/C15H13NO/c1-10-8-11-9-12(17)6-7-14(11)16-15-5-3-2-4-13(10)15/h2-7,9-10H,8H2,1H3
InChIKeyPXWRPJVFUCMSPC-UHFFFAOYSA-N
MW223.28 g/mol
LogP3.33
Rot. Bonds

About 6-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-one

6-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-one (PubChem CID 71082388) has the molecular formula C15H13NO and a molecular weight of 223.28 g/mol. Its IUPAC name is 6-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-one.

Molecular Properties

Compound Name6-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-one
PubChem CID71082388
Molecular FormulaC15H13NO
Molecular Weight223.28 g/mol
Exact Mass223.10
IUPAC Name6-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-one
SMILESCC1CC2=CC(=O)C=CC2=Nc2ccccc21
InChIInChI=1S/C15H13NO/c1-10-8-11-9-12(17)6-7-14(11)16-15-5-3-2-4-13(10)15/h2-7,9-10H,8H2,1H3
InChIKeyPXWRPJVFUCMSPC-UHFFFAOYSA-N
XLogP3.33
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 6-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-one?
The IUPAC name of 6-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-one (CID 71082388) is 6-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-one.
What is the SMILES notation for 6-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-one?
The canonical SMILES for 6-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-one is CC1CC2=CC(=O)C=CC2=Nc2ccccc21.
What is the InChIKey of 6-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-one?
The InChIKey is PXWRPJVFUCMSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO/c1-10-8-11-9-12(17)6-7-14(11)16-15-5-3-2-4-13(10)15/h2-7,9-10H,8H2,1H3.
What are the key properties of 6-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-one?
6-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-one has a molecular weight of 223.28 g/mol, XLogP of 3.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-one is sourced from PubChem (CID 71082388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).