7-(4-methylphenyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile

C19H12N4O2 — CID 3238489

IUPAC7-(4-methylphenyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
SMILESCc1ccc(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)cc1
InChIInChI=1S/C19H12N4O2/c1-12-5-7-14(8-6-12)23-17-15(10-13(11-20)18(23)24)19(25)22-9-3-2-4-16(22)21-17/h2-10H,1H3
InChIKeyGZLZCHMVYKPCEN-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.18
Rot. Bonds1

About 7-(4-methylphenyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile

7-(4-methylphenyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile (PubChem CID 3238489) has the molecular formula C19H12N4O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is 7-(4-methylphenyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile.

Molecular Properties

Compound Name7-(4-methylphenyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
PubChem CID3238489
Molecular FormulaC19H12N4O2
Molecular Weight328.33 g/mol
Exact Mass328.10
IUPAC Name7-(4-methylphenyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
SMILESCc1ccc(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)cc1
InChIInChI=1S/C19H12N4O2/c1-12-5-7-14(8-6-12)23-17-15(10-13(11-20)18(23)24)19(25)22-9-3-2-4-16(22)21-17/h2-10H,1H3
InChIKeyGZLZCHMVYKPCEN-UHFFFAOYSA-N
XLogP2.18
TPSA80.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 7-(4-methylphenyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile 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 7-(4-methylphenyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile?
The IUPAC name of 7-(4-methylphenyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile (CID 3238489) is 7-(4-methylphenyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile.
What is the SMILES notation for 7-(4-methylphenyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile?
The canonical SMILES for 7-(4-methylphenyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile is Cc1ccc(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)cc1.
What is the InChIKey of 7-(4-methylphenyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile?
The InChIKey is GZLZCHMVYKPCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O2/c1-12-5-7-14(8-6-12)23-17-15(10-13(11-20)18(23)24)19(25)22-9-3-2-4-16(22)21-17/h2-10H,1H3.
What are the key properties of 7-(4-methylphenyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile?
7-(4-methylphenyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile has a molecular weight of 328.33 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile is sourced from PubChem (CID 3238489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).