1-[3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-6-en-4-yl]ethanone

C16H19FN3O+ — CID 5082205

IUPAC1-[3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-6-en-4-yl]ethanone
SMILESCC(=O)N1NC2=C3CC[NH+](CC3)C2C1c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O/c1-10(21)20-15(12-2-4-13(17)5-3-12)16-14(18-20)11-6-8-19(16)9-7-11/h2-5,15-16,18H,6-9H2,1H3/p+1
InChIKeyQHWGJBLNSIHYPP-UHFFFAOYSA-O
MW288.35 g/mol
LogP0.55
Rot. Bonds1

About 1-[3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-6-en-4-yl]ethanone

1-[3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-6-en-4-yl]ethanone (PubChem CID 5082205) has the molecular formula C16H19FN3O+ and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-6-en-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-6-en-4-yl]ethanone
PubChem CID5082205
Molecular FormulaC16H19FN3O+
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-[3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-6-en-4-yl]ethanone
SMILESCC(=O)N1NC2=C3CC[NH+](CC3)C2C1c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O/c1-10(21)20-15(12-2-4-13(17)5-3-12)16-14(18-20)11-6-8-19(16)9-7-11/h2-5,15-16,18H,6-9H2,1H3/p+1
InChIKeyQHWGJBLNSIHYPP-UHFFFAOYSA-O
XLogP0.55
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-6-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-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-6-en-4-yl]ethanone?
The IUPAC name of 1-[3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-6-en-4-yl]ethanone (CID 5082205) is 1-[3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-6-en-4-yl]ethanone.
What is the SMILES notation for 1-[3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-6-en-4-yl]ethanone?
The canonical SMILES for 1-[3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-6-en-4-yl]ethanone is CC(=O)N1NC2=C3CC[NH+](CC3)C2C1c1ccc(F)cc1.
What is the InChIKey of 1-[3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-6-en-4-yl]ethanone?
The InChIKey is QHWGJBLNSIHYPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18FN3O/c1-10(21)20-15(12-2-4-13(17)5-3-12)16-14(18-20)11-6-8-19(16)9-7-11/h2-5,15-16,18H,6-9H2,1H3/p+1.
What are the key properties of 1-[3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-6-en-4-yl]ethanone?
1-[3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-6-en-4-yl]ethanone has a molecular weight of 288.35 g/mol, XLogP of 0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-6-en-4-yl]ethanone is sourced from PubChem (CID 5082205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).