4-(4-azoniatricyclo[5.2.2.02,6]undeca-3,8-dien-4-yl)-1-(4-fluorophenyl)butan-1-one

C20H23FNO+ — CID 26564

IUPAC4-(4-azoniatricyclo[5.2.2.02,6]undeca-3,8-dien-4-yl)-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCC[N+]1=CC2C3C=CC(CC3)C2C1)c1ccc(F)cc1
InChIInChI=1S/C20H23FNO/c21-17-9-7-16(8-10-17)20(23)2-1-11-22-12-18-14-3-4-15(6-5-14)19(18)13-22/h3-4,7-10,12,14-15,18-19H,1-2,5-6,11,13H2/q+1
InChIKeyPCJHZZHLUJRZJR-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.71
Rot. Bonds5

About 4-(4-azoniatricyclo[5.2.2.02,6]undeca-3,8-dien-4-yl)-1-(4-fluorophenyl)butan-1-one

4-(4-azoniatricyclo[5.2.2.02,6]undeca-3,8-dien-4-yl)-1-(4-fluorophenyl)butan-1-one (PubChem CID 26564) has the molecular formula C20H23FNO+ and a molecular weight of 312.41 g/mol. Its IUPAC name is 4-(4-azoniatricyclo[5.2.2.02,6]undeca-3,8-dien-4-yl)-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-(4-azoniatricyclo[5.2.2.02,6]undeca-3,8-dien-4-yl)-1-(4-fluorophenyl)butan-1-one
PubChem CID26564
Molecular FormulaC20H23FNO+
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name4-(4-azoniatricyclo[5.2.2.02,6]undeca-3,8-dien-4-yl)-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCC[N+]1=CC2C3C=CC(CC3)C2C1)c1ccc(F)cc1
InChIInChI=1S/C20H23FNO/c21-17-9-7-16(8-10-17)20(23)2-1-11-22-12-18-14-3-4-15(6-5-14)19(18)13-22/h3-4,7-10,12,14-15,18-19H,1-2,5-6,11,13H2/q+1
InChIKeyPCJHZZHLUJRZJR-UHFFFAOYSA-N
XLogP3.71
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(4-azoniatricyclo[5.2.2.02,6]undeca-3,8-dien-4-yl)-1-(4-fluorophenyl)butan-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 4-(4-azoniatricyclo[5.2.2.02,6]undeca-3,8-dien-4-yl)-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-(4-azoniatricyclo[5.2.2.02,6]undeca-3,8-dien-4-yl)-1-(4-fluorophenyl)butan-1-one (CID 26564) is 4-(4-azoniatricyclo[5.2.2.02,6]undeca-3,8-dien-4-yl)-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-(4-azoniatricyclo[5.2.2.02,6]undeca-3,8-dien-4-yl)-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-(4-azoniatricyclo[5.2.2.02,6]undeca-3,8-dien-4-yl)-1-(4-fluorophenyl)butan-1-one is O=C(CCC[N+]1=CC2C3C=CC(CC3)C2C1)c1ccc(F)cc1.
What is the InChIKey of 4-(4-azoniatricyclo[5.2.2.02,6]undeca-3,8-dien-4-yl)-1-(4-fluorophenyl)butan-1-one?
The InChIKey is PCJHZZHLUJRZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FNO/c21-17-9-7-16(8-10-17)20(23)2-1-11-22-12-18-14-3-4-15(6-5-14)19(18)13-22/h3-4,7-10,12,14-15,18-19H,1-2,5-6,11,13H2/q+1.
What are the key properties of 4-(4-azoniatricyclo[5.2.2.02,6]undeca-3,8-dien-4-yl)-1-(4-fluorophenyl)butan-1-one?
4-(4-azoniatricyclo[5.2.2.02,6]undeca-3,8-dien-4-yl)-1-(4-fluorophenyl)butan-1-one has a molecular weight of 312.41 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-azoniatricyclo[5.2.2.02,6]undeca-3,8-dien-4-yl)-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 26564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).