N-(4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide

C16H16FNO3 — CID 4907164

IUPACN-(4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)C2CCC1(C(=O)Nc1ccc(F)cc1)C(=O)C2=O
InChIInChI=1S/C16H16FNO3/c1-15(2)11-7-8-16(15,13(20)12(11)19)14(21)18-10-5-3-9(17)4-6-10/h3-6,11H,7-8H2,1-2H3,(H,18,21)
InChIKeyLHXCYWIUALAIFS-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.34
Rot. Bonds2

About N-(4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide

N-(4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 4907164) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is N-(4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID4907164
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC NameN-(4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)C2CCC1(C(=O)Nc1ccc(F)cc1)C(=O)C2=O
InChIInChI=1S/C16H16FNO3/c1-15(2)11-7-8-16(15,13(20)12(11)19)14(21)18-10-5-3-9(17)4-6-10/h3-6,11H,7-8H2,1-2H3,(H,18,21)
InChIKeyLHXCYWIUALAIFS-UHFFFAOYSA-N
XLogP2.34
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-(4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide 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 N-(4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide (CID 4907164) is N-(4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide is CC1(C)C2CCC1(C(=O)Nc1ccc(F)cc1)C(=O)C2=O.
What is the InChIKey of N-(4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is LHXCYWIUALAIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-15(2)11-7-8-16(15,13(20)12(11)19)14(21)18-10-5-3-9(17)4-6-10/h3-6,11H,7-8H2,1-2H3,(H,18,21).
What are the key properties of N-(4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
N-(4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 289.31 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 4907164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).