7-(4-methylphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione

C21H21N3O2 — CID 3419590

IUPAC7-(4-methylphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCc1ccc(C2C3C(=O)N(c4ccccc4)C(=O)C3N3CCCN23)cc1
InChIInChI=1S/C21H21N3O2/c1-14-8-10-15(11-9-14)18-17-19(23-13-5-12-22(18)23)21(26)24(20(17)25)16-6-3-2-4-7-16/h2-4,6-11,17-19H,5,12-13H2,1H3
InChIKeySXLSPJJOHGYJAS-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.53
Rot. Bonds2

About 7-(4-methylphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione

7-(4-methylphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 3419590) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 7-(4-methylphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name7-(4-methylphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID3419590
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name7-(4-methylphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCc1ccc(C2C3C(=O)N(c4ccccc4)C(=O)C3N3CCCN23)cc1
InChIInChI=1S/C21H21N3O2/c1-14-8-10-15(11-9-14)18-17-19(23-13-5-12-22(18)23)21(26)24(20(17)25)16-6-3-2-4-7-16/h2-4,6-11,17-19H,5,12-13H2,1H3
InChIKeySXLSPJJOHGYJAS-UHFFFAOYSA-N
XLogP2.53
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of 7-(4-methylphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 3419590) is 7-(4-methylphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for 7-(4-methylphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for 7-(4-methylphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is Cc1ccc(C2C3C(=O)N(c4ccccc4)C(=O)C3N3CCCN23)cc1.
What is the InChIKey of 7-(4-methylphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is SXLSPJJOHGYJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-14-8-10-15(11-9-14)18-17-19(23-13-5-12-22(18)23)21(26)24(20(17)25)16-6-3-2-4-7-16/h2-4,6-11,17-19H,5,12-13H2,1H3.
What are the key properties of 7-(4-methylphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
7-(4-methylphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 347.42 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 3419590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).