2,3,4,5-tetrahydro-1,4-benzoxazepin-6-ol

C9H11NO2 — CID 83826793

IUPAC2,3,4,5-tetrahydro-1,4-benzoxazepin-6-ol
SMILESOc1cccc2c1CNCCO2
InChIInChI=1S/C9H11NO2/c11-8-2-1-3-9-7(8)6-10-4-5-12-9/h1-3,10-11H,4-6H2
InChIKeySVZOUBOXWBVTIF-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.87
Rot. Bonds

About 2,3,4,5-tetrahydro-1,4-benzoxazepin-6-ol

2,3,4,5-tetrahydro-1,4-benzoxazepin-6-ol (PubChem CID 83826793) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1,4-benzoxazepin-6-ol.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1,4-benzoxazepin-6-ol
PubChem CID83826793
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name2,3,4,5-tetrahydro-1,4-benzoxazepin-6-ol
SMILESOc1cccc2c1CNCCO2
InChIInChI=1S/C9H11NO2/c11-8-2-1-3-9-7(8)6-10-4-5-12-9/h1-3,10-11H,4-6H2
InChIKeySVZOUBOXWBVTIF-UHFFFAOYSA-N
XLogP0.87
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2,3,4,5-tetrahydro-1,4-benzoxazepin-6-ol 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 2,3,4,5-tetrahydro-1,4-benzoxazepin-6-ol?
The IUPAC name of 2,3,4,5-tetrahydro-1,4-benzoxazepin-6-ol (CID 83826793) is 2,3,4,5-tetrahydro-1,4-benzoxazepin-6-ol.
What is the SMILES notation for 2,3,4,5-tetrahydro-1,4-benzoxazepin-6-ol?
The canonical SMILES for 2,3,4,5-tetrahydro-1,4-benzoxazepin-6-ol is Oc1cccc2c1CNCCO2.
What is the InChIKey of 2,3,4,5-tetrahydro-1,4-benzoxazepin-6-ol?
The InChIKey is SVZOUBOXWBVTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c11-8-2-1-3-9-7(8)6-10-4-5-12-9/h1-3,10-11H,4-6H2.
What are the key properties of 2,3,4,5-tetrahydro-1,4-benzoxazepin-6-ol?
2,3,4,5-tetrahydro-1,4-benzoxazepin-6-ol has a molecular weight of 165.19 g/mol, XLogP of 0.87, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1,4-benzoxazepin-6-ol is sourced from PubChem (CID 83826793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).