4-acetyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

C20H15NO3 — CID 155516349

IUPAC4-acetyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
SMILESCC(=O)c1ccc2c(c1)C1c3ccccc3C2C2C(=O)NC(=O)C12
InChIInChI=1S/C20H15NO3/c1-9(22)10-6-7-13-14(8-10)16-12-5-3-2-4-11(12)15(13)17-18(16)20(24)21-19(17)23/h2-8,15-18H,1H3,(H,21,23,24)
InChIKeyPXQVMOUDEVWYEZ-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.37
Rot. Bonds1

About 4-acetyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

4-acetyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione (PubChem CID 155516349) has the molecular formula C20H15NO3 and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-acetyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name4-acetyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
PubChem CID155516349
Molecular FormulaC20H15NO3
Molecular Weight317.34 g/mol
Exact Mass317.11
IUPAC Name4-acetyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
SMILESCC(=O)c1ccc2c(c1)C1c3ccccc3C2C2C(=O)NC(=O)C12
InChIInChI=1S/C20H15NO3/c1-9(22)10-6-7-13-14(8-10)16-12-5-3-2-4-11(12)15(13)17-18(16)20(24)21-19(17)23/h2-8,15-18H,1H3,(H,21,23,24)
InChIKeyPXQVMOUDEVWYEZ-UHFFFAOYSA-N
XLogP2.37
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-acetyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-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-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The IUPAC name of 4-acetyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione (CID 155516349) is 4-acetyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 4-acetyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 4-acetyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione is CC(=O)c1ccc2c(c1)C1c3ccccc3C2C2C(=O)NC(=O)C12.
What is the InChIKey of 4-acetyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The InChIKey is PXQVMOUDEVWYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO3/c1-9(22)10-6-7-13-14(8-10)16-12-5-3-2-4-11(12)15(13)17-18(16)20(24)21-19(17)23/h2-8,15-18H,1H3,(H,21,23,24).
What are the key properties of 4-acetyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
4-acetyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione has a molecular weight of 317.34 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 155516349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).