2-(3-fluoro-4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one

C15H16FNO — CID 176647444

IUPAC2-(3-fluoro-4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESCC(C)c1ccc(N2C(=O)C3C=CC2C3)cc1F
InChIInChI=1S/C15H16FNO/c1-9(2)13-6-5-12(8-14(13)16)17-11-4-3-10(7-11)15(17)18/h3-6,8-11H,7H2,1-2H3
InChIKeyFSJLIRRLLZBOOY-UHFFFAOYSA-N
MW245.30 g/mol
LogP3.24
Rot. Bonds2

About 2-(3-fluoro-4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one

2-(3-fluoro-4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one (PubChem CID 176647444) has the molecular formula C15H16FNO and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-(3-fluoro-4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one.

Molecular Properties

Compound Name2-(3-fluoro-4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one
PubChem CID176647444
Molecular FormulaC15H16FNO
Molecular Weight245.30 g/mol
Exact Mass245.12
IUPAC Name2-(3-fluoro-4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESCC(C)c1ccc(N2C(=O)C3C=CC2C3)cc1F
InChIInChI=1S/C15H16FNO/c1-9(2)13-6-5-12(8-14(13)16)17-11-4-3-10(7-11)15(17)18/h3-6,8-11H,7H2,1-2H3
InChIKeyFSJLIRRLLZBOOY-UHFFFAOYSA-N
XLogP3.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(3-fluoro-4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-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 2-(3-fluoro-4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one?
The IUPAC name of 2-(3-fluoro-4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one (CID 176647444) is 2-(3-fluoro-4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one.
What is the SMILES notation for 2-(3-fluoro-4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one?
The canonical SMILES for 2-(3-fluoro-4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one is CC(C)c1ccc(N2C(=O)C3C=CC2C3)cc1F.
What is the InChIKey of 2-(3-fluoro-4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one?
The InChIKey is FSJLIRRLLZBOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO/c1-9(2)13-6-5-12(8-14(13)16)17-11-4-3-10(7-11)15(17)18/h3-6,8-11H,7H2,1-2H3.
What are the key properties of 2-(3-fluoro-4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one?
2-(3-fluoro-4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one has a molecular weight of 245.30 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-propan-2-ylphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one is sourced from PubChem (CID 176647444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).