1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione

C9H9NO3 — CID 57240780

IUPAC1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione
SMILESO=C1CCc2cc[nH]c(=O)c2CO1
InChIInChI=1S/C9H9NO3/c11-8-2-1-6-3-4-10-9(12)7(6)5-13-8/h3-4H,1-2,5H2,(H,10,12)
InChIKeyDRINKDIDWVQSSB-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.36
Rot. Bonds

About 1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione

1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione (PubChem CID 57240780) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione.

Molecular Properties

Compound Name1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione
PubChem CID57240780
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione
SMILESO=C1CCc2cc[nH]c(=O)c2CO1
InChIInChI=1S/C9H9NO3/c11-8-2-1-6-3-4-10-9(12)7(6)5-13-8/h3-4H,1-2,5H2,(H,10,12)
InChIKeyDRINKDIDWVQSSB-UHFFFAOYSA-N
XLogP0.36
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione 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 1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione?
The IUPAC name of 1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione (CID 57240780) is 1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione.
What is the SMILES notation for 1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione?
The canonical SMILES for 1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione is O=C1CCc2cc[nH]c(=O)c2CO1.
What is the InChIKey of 1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione?
The InChIKey is DRINKDIDWVQSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c11-8-2-1-6-3-4-10-9(12)7(6)5-13-8/h3-4H,1-2,5H2,(H,10,12).
What are the key properties of 1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione?
1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione has a molecular weight of 179.17 g/mol, XLogP of 0.36, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione is sourced from PubChem (CID 57240780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).