1-[3-(4-methylphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone

C17H21N3O — CID 15944682

IUPAC1-[3-(4-methylphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone
SMILESCC(=O)N1N=C2C3CCN(CC3)C2C1c1ccc(C)cc1
InChIInChI=1S/C17H21N3O/c1-11-3-5-14(6-4-11)16-17-15(18-20(16)12(2)21)13-7-9-19(17)10-8-13/h3-6,13,16-17H,7-10H2,1-2H3
InChIKeyXIJWQBYOGUVGAT-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.35
Rot. Bonds1

About 1-[3-(4-methylphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone

1-[3-(4-methylphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone (PubChem CID 15944682) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 1-[3-(4-methylphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-methylphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone
PubChem CID15944682
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name1-[3-(4-methylphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone
SMILESCC(=O)N1N=C2C3CCN(CC3)C2C1c1ccc(C)cc1
InChIInChI=1S/C17H21N3O/c1-11-3-5-14(6-4-11)16-17-15(18-20(16)12(2)21)13-7-9-19(17)10-8-13/h3-6,13,16-17H,7-10H2,1-2H3
InChIKeyXIJWQBYOGUVGAT-UHFFFAOYSA-N
XLogP2.35
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[3-(4-methylphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone 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 1-[3-(4-methylphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone?
The IUPAC name of 1-[3-(4-methylphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone (CID 15944682) is 1-[3-(4-methylphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone.
What is the SMILES notation for 1-[3-(4-methylphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone?
The canonical SMILES for 1-[3-(4-methylphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone is CC(=O)N1N=C2C3CCN(CC3)C2C1c1ccc(C)cc1.
What is the InChIKey of 1-[3-(4-methylphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone?
The InChIKey is XIJWQBYOGUVGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-11-3-5-14(6-4-11)16-17-15(18-20(16)12(2)21)13-7-9-19(17)10-8-13/h3-6,13,16-17H,7-10H2,1-2H3.
What are the key properties of 1-[3-(4-methylphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone?
1-[3-(4-methylphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone has a molecular weight of 283.38 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone is sourced from PubChem (CID 15944682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).