5-(2-oxo-1,3-diazepane-1-carbonyl)-2-benzofuran-1,3-dione

C14H12N2O5 — CID 54446346

IUPAC5-(2-oxo-1,3-diazepane-1-carbonyl)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(C(=O)N3CCCCNC3=O)ccc21
InChIInChI=1S/C14H12N2O5/c17-11(16-6-2-1-5-15-14(16)20)8-3-4-9-10(7-8)13(19)21-12(9)18/h3-4,7H,1-2,5-6H2,(H,15,20)
InChIKeyWRUKZOZPXNFEGH-UHFFFAOYSA-N
MW288.26 g/mol
LogP0.94
Rot. Bonds1

About 5-(2-oxo-1,3-diazepane-1-carbonyl)-2-benzofuran-1,3-dione

5-(2-oxo-1,3-diazepane-1-carbonyl)-2-benzofuran-1,3-dione (PubChem CID 54446346) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is 5-(2-oxo-1,3-diazepane-1-carbonyl)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-(2-oxo-1,3-diazepane-1-carbonyl)-2-benzofuran-1,3-dione
PubChem CID54446346
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name5-(2-oxo-1,3-diazepane-1-carbonyl)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(C(=O)N3CCCCNC3=O)ccc21
InChIInChI=1S/C14H12N2O5/c17-11(16-6-2-1-5-15-14(16)20)8-3-4-9-10(7-8)13(19)21-12(9)18/h3-4,7H,1-2,5-6H2,(H,15,20)
InChIKeyWRUKZOZPXNFEGH-UHFFFAOYSA-N
XLogP0.94
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-oxo-1,3-diazepane-1-carbonyl)-2-benzofuran-1,3-dione?
The IUPAC name of 5-(2-oxo-1,3-diazepane-1-carbonyl)-2-benzofuran-1,3-dione (CID 54446346) is 5-(2-oxo-1,3-diazepane-1-carbonyl)-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-(2-oxo-1,3-diazepane-1-carbonyl)-2-benzofuran-1,3-dione?
The canonical SMILES for 5-(2-oxo-1,3-diazepane-1-carbonyl)-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(C(=O)N3CCCCNC3=O)ccc21.
What is the InChIKey of 5-(2-oxo-1,3-diazepane-1-carbonyl)-2-benzofuran-1,3-dione?
The InChIKey is WRUKZOZPXNFEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c17-11(16-6-2-1-5-15-14(16)20)8-3-4-9-10(7-8)13(19)21-12(9)18/h3-4,7H,1-2,5-6H2,(H,15,20).
What are the key properties of 5-(2-oxo-1,3-diazepane-1-carbonyl)-2-benzofuran-1,3-dione?
5-(2-oxo-1,3-diazepane-1-carbonyl)-2-benzofuran-1,3-dione has a molecular weight of 288.26 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-oxo-1,3-diazepane-1-carbonyl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 54446346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).