4-acetyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione

C11H11NO4 — CID 89022295

IUPAC4-acetyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
SMILESCC(=O)N1C(=O)C2C3CC(C4OC34)C2C1=O
InChIInChI=1S/C11H11NO4/c1-3(13)12-10(14)6-4-2-5(7(6)11(12)15)9-8(4)16-9/h4-9H,2H2,1H3
InChIKeyACGVUJBOUIMBDQ-UHFFFAOYSA-N
MW221.21 g/mol
LogP-0.45
Rot. Bonds

About 4-acetyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione

4-acetyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione (PubChem CID 89022295) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 4-acetyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione.

Molecular Properties

Compound Name4-acetyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
PubChem CID89022295
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name4-acetyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
SMILESCC(=O)N1C(=O)C2C3CC(C4OC34)C2C1=O
InChIInChI=1S/C11H11NO4/c1-3(13)12-10(14)6-4-2-5(7(6)11(12)15)9-8(4)16-9/h4-9H,2H2,1H3
InChIKeyACGVUJBOUIMBDQ-UHFFFAOYSA-N
XLogP-0.45
TPSA66.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-acetyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-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 4-acetyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The IUPAC name of 4-acetyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione (CID 89022295) is 4-acetyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione.
What is the SMILES notation for 4-acetyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The canonical SMILES for 4-acetyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione is CC(=O)N1C(=O)C2C3CC(C4OC34)C2C1=O.
What is the InChIKey of 4-acetyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The InChIKey is ACGVUJBOUIMBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-3(13)12-10(14)6-4-2-5(7(6)11(12)15)9-8(4)16-9/h4-9H,2H2,1H3.
What are the key properties of 4-acetyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
4-acetyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione has a molecular weight of 221.21 g/mol, XLogP of -0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione is sourced from PubChem (CID 89022295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).