11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione

C22H19NO3 — CID 3104455

IUPAC11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
SMILESCCc1ccccc1N1C(=O)C2C3CC(=O)C(c4ccccc43)C2C1=O
InChIInChI=1S/C22H19NO3/c1-2-12-7-3-6-10-16(12)23-21(25)19-15-11-17(24)18(20(19)22(23)26)14-9-5-4-8-13(14)15/h3-10,15,18-20H,2,11H2,1H3
InChIKeyWJJHCBNAEQCNMM-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.21
Rot. Bonds2

About 11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione

11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione (PubChem CID 3104455) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione.

Molecular Properties

Compound Name11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
PubChem CID3104455
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
SMILESCCc1ccccc1N1C(=O)C2C3CC(=O)C(c4ccccc43)C2C1=O
InChIInChI=1S/C22H19NO3/c1-2-12-7-3-6-10-16(12)23-21(25)19-15-11-17(24)18(20(19)22(23)26)14-9-5-4-8-13(14)15/h3-10,15,18-20H,2,11H2,1H3
InChIKeyWJJHCBNAEQCNMM-UHFFFAOYSA-N
XLogP3.21
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione 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 11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
The IUPAC name of 11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione (CID 3104455) is 11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione.
What is the SMILES notation for 11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
The canonical SMILES for 11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione is CCc1ccccc1N1C(=O)C2C3CC(=O)C(c4ccccc43)C2C1=O.
What is the InChIKey of 11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
The InChIKey is WJJHCBNAEQCNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c1-2-12-7-3-6-10-16(12)23-21(25)19-15-11-17(24)18(20(19)22(23)26)14-9-5-4-8-13(14)15/h3-10,15,18-20H,2,11H2,1H3.
What are the key properties of 11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione has a molecular weight of 345.40 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione is sourced from PubChem (CID 3104455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).