1-(3-phenyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)propan-1-one

C17H21N3O — CID 3155813

IUPAC1-(3-phenyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)propan-1-one
SMILESCCC(=O)N1N=C2C3CCN(CC3)C2C1c1ccccc1
InChIInChI=1S/C17H21N3O/c1-2-14(21)20-16(13-6-4-3-5-7-13)17-15(18-20)12-8-10-19(17)11-9-12/h3-7,12,16-17H,2,8-11H2,1H3
InChIKeyCGGGPZDJEOPOQA-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.43
Rot. Bonds2

About 1-(3-phenyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)propan-1-one

1-(3-phenyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)propan-1-one (PubChem CID 3155813) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 1-(3-phenyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-phenyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)propan-1-one
PubChem CID3155813
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name1-(3-phenyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)propan-1-one
SMILESCCC(=O)N1N=C2C3CCN(CC3)C2C1c1ccccc1
InChIInChI=1S/C17H21N3O/c1-2-14(21)20-16(13-6-4-3-5-7-13)17-15(18-20)12-8-10-19(17)11-9-12/h3-7,12,16-17H,2,8-11H2,1H3
InChIKeyCGGGPZDJEOPOQA-UHFFFAOYSA-N
XLogP2.43
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3-phenyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)propan-1-one 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-phenyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)propan-1-one?
The IUPAC name of 1-(3-phenyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)propan-1-one (CID 3155813) is 1-(3-phenyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)propan-1-one.
What is the SMILES notation for 1-(3-phenyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)propan-1-one?
The canonical SMILES for 1-(3-phenyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)propan-1-one is CCC(=O)N1N=C2C3CCN(CC3)C2C1c1ccccc1.
What is the InChIKey of 1-(3-phenyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)propan-1-one?
The InChIKey is CGGGPZDJEOPOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-2-14(21)20-16(13-6-4-3-5-7-13)17-15(18-20)12-8-10-19(17)11-9-12/h3-7,12,16-17H,2,8-11H2,1H3.
What are the key properties of 1-(3-phenyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)propan-1-one?
1-(3-phenyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)propan-1-one has a molecular weight of 283.38 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl)propan-1-one is sourced from PubChem (CID 3155813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).