1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-ethylphenoxy)ethanone

C24H23NO2 — CID 1291964

IUPAC1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-ethylphenoxy)ethanone
SMILESCCc1ccc(OCC(=O)N2c3ccccc3CCc3ccccc32)cc1
InChIInChI=1S/C24H23NO2/c1-2-18-11-15-21(16-12-18)27-17-24(26)25-22-9-5-3-7-19(22)13-14-20-8-4-6-10-23(20)25/h3-12,15-16H,2,13-14,17H2,1H3
InChIKeyPXLXUVNKZXYMFD-UHFFFAOYSA-N
MW357.45 g/mol
LogP5.09
Rot. Bonds4

About 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-ethylphenoxy)ethanone

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-ethylphenoxy)ethanone (PubChem CID 1291964) has the molecular formula C24H23NO2 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-ethylphenoxy)ethanone.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-ethylphenoxy)ethanone
PubChem CID1291964
Molecular FormulaC24H23NO2
Molecular Weight357.45 g/mol
Exact Mass357.17
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-ethylphenoxy)ethanone
SMILESCCc1ccc(OCC(=O)N2c3ccccc3CCc3ccccc32)cc1
InChIInChI=1S/C24H23NO2/c1-2-18-11-15-21(16-12-18)27-17-24(26)25-22-9-5-3-7-19(22)13-14-20-8-4-6-10-23(20)25/h3-12,15-16H,2,13-14,17H2,1H3
InChIKeyPXLXUVNKZXYMFD-UHFFFAOYSA-N
XLogP5.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.45
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-ethylphenoxy)ethanone 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 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-ethylphenoxy)ethanone?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-ethylphenoxy)ethanone (CID 1291964) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-ethylphenoxy)ethanone.
What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-ethylphenoxy)ethanone?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-ethylphenoxy)ethanone is CCc1ccc(OCC(=O)N2c3ccccc3CCc3ccccc32)cc1.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-ethylphenoxy)ethanone?
The InChIKey is PXLXUVNKZXYMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO2/c1-2-18-11-15-21(16-12-18)27-17-24(26)25-22-9-5-3-7-19(22)13-14-20-8-4-6-10-23(20)25/h3-12,15-16H,2,13-14,17H2,1H3.
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-ethylphenoxy)ethanone?
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-ethylphenoxy)ethanone has a molecular weight of 357.45 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-ethylphenoxy)ethanone is sourced from PubChem (CID 1291964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).