6-(4-ethylphenyl)-11-methyl-1,3,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),9,11,13-tetraene-4,8-dione

C20H19N3O2 — CID 5296668

IUPAC6-(4-ethylphenyl)-11-methyl-1,3,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),9,11,13-tetraene-4,8-dione
SMILESCCc1ccc(C2CC(=O)Nc3c2c(=O)nc2c(C)cccn32)cc1
InChIInChI=1S/C20H19N3O2/c1-3-13-6-8-14(9-7-13)15-11-16(24)21-19-17(15)20(25)22-18-12(2)5-4-10-23(18)19/h4-10,15H,3,11H2,1-2H3,(H,21,24)
InChIKeyFPCAZTVRPKPISR-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.04
Rot. Bonds2

About 6-(4-ethylphenyl)-11-methyl-1,3,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),9,11,13-tetraene-4,8-dione

6-(4-ethylphenyl)-11-methyl-1,3,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),9,11,13-tetraene-4,8-dione (PubChem CID 5296668) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 6-(4-ethylphenyl)-11-methyl-1,3,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),9,11,13-tetraene-4,8-dione.

Molecular Properties

Compound Name6-(4-ethylphenyl)-11-methyl-1,3,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),9,11,13-tetraene-4,8-dione
PubChem CID5296668
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name6-(4-ethylphenyl)-11-methyl-1,3,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),9,11,13-tetraene-4,8-dione
SMILESCCc1ccc(C2CC(=O)Nc3c2c(=O)nc2c(C)cccn32)cc1
InChIInChI=1S/C20H19N3O2/c1-3-13-6-8-14(9-7-13)15-11-16(24)21-19-17(15)20(25)22-18-12(2)5-4-10-23(18)19/h4-10,15H,3,11H2,1-2H3,(H,21,24)
InChIKeyFPCAZTVRPKPISR-UHFFFAOYSA-N
XLogP3.04
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(4-ethylphenyl)-11-methyl-1,3,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),9,11,13-tetraene-4,8-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 6-(4-ethylphenyl)-11-methyl-1,3,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),9,11,13-tetraene-4,8-dione?
The IUPAC name of 6-(4-ethylphenyl)-11-methyl-1,3,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),9,11,13-tetraene-4,8-dione (CID 5296668) is 6-(4-ethylphenyl)-11-methyl-1,3,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),9,11,13-tetraene-4,8-dione.
What is the SMILES notation for 6-(4-ethylphenyl)-11-methyl-1,3,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),9,11,13-tetraene-4,8-dione?
The canonical SMILES for 6-(4-ethylphenyl)-11-methyl-1,3,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),9,11,13-tetraene-4,8-dione is CCc1ccc(C2CC(=O)Nc3c2c(=O)nc2c(C)cccn32)cc1.
What is the InChIKey of 6-(4-ethylphenyl)-11-methyl-1,3,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),9,11,13-tetraene-4,8-dione?
The InChIKey is FPCAZTVRPKPISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-3-13-6-8-14(9-7-13)15-11-16(24)21-19-17(15)20(25)22-18-12(2)5-4-10-23(18)19/h4-10,15H,3,11H2,1-2H3,(H,21,24).
What are the key properties of 6-(4-ethylphenyl)-11-methyl-1,3,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),9,11,13-tetraene-4,8-dione?
6-(4-ethylphenyl)-11-methyl-1,3,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),9,11,13-tetraene-4,8-dione has a molecular weight of 333.39 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylphenyl)-11-methyl-1,3,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),9,11,13-tetraene-4,8-dione is sourced from PubChem (CID 5296668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).