N-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2,4-dioxobicyclo[3.1.1]heptane-3-carboxamide

C16H15ClFNO3 — CID 11493541

IUPACN-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2,4-dioxobicyclo[3.1.1]heptane-3-carboxamide
SMILESCC1(C)C2CC1C(=O)C(C(=O)Nc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C16H15ClFNO3/c1-16(2)8-6-9(16)14(21)12(13(8)20)15(22)19-7-3-4-11(18)10(17)5-7/h3-5,8-9,12H,6H2,1-2H3,(H,19,22)
InChIKeyNITSKFYBMVPWSP-UHFFFAOYSA-N
MW323.75 g/mol
LogP2.85
Rot. Bonds2

About N-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2,4-dioxobicyclo[3.1.1]heptane-3-carboxamide

N-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2,4-dioxobicyclo[3.1.1]heptane-3-carboxamide (PubChem CID 11493541) has the molecular formula C16H15ClFNO3 and a molecular weight of 323.75 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2,4-dioxobicyclo[3.1.1]heptane-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2,4-dioxobicyclo[3.1.1]heptane-3-carboxamide
PubChem CID11493541
Molecular FormulaC16H15ClFNO3
Molecular Weight323.75 g/mol
Exact Mass323.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2,4-dioxobicyclo[3.1.1]heptane-3-carboxamide
SMILESCC1(C)C2CC1C(=O)C(C(=O)Nc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C16H15ClFNO3/c1-16(2)8-6-9(16)14(21)12(13(8)20)15(22)19-7-3-4-11(18)10(17)5-7/h3-5,8-9,12H,6H2,1-2H3,(H,19,22)
InChIKeyNITSKFYBMVPWSP-UHFFFAOYSA-N
XLogP2.85
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2,4-dioxobicyclo[3.1.1]heptane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloro-4-fluorophenyl)-4-ethyl-4-methyl-2,6-dioxocyclohexane-1-carboxamide
CID 11529926
(1R)-2,2-dichloro-N-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide
CID 7959731
N-(3-chloro-4-fluorophenyl)cyclopentanecarboxamide
CID 845055
4-amino-N-(3-chloro-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628313
2-N-(3-chloro-4-fluorophenyl)-1-N-(4-chloro-2-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109143094
2,2-dichloro-N-(3-chloro-4-fluorophenyl)-1-methylcyclopropane-1-carboxamide
CID 42910446
(3R)-N-(3-chloro-4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 7357016
(1R,2S,3S,4R)-3-[(3-chloro-4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98287439
(1R,2S,6S,8S,9R)-N-(3-chloro-4-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124722699
(6R)-N-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide
CID 41090829
1-N-(3-chloro-4-fluorophenyl)-2-N-(4-cyanophenyl)cyclopropane-1,2-dicarboxamide
CID 109143222
1-N-(3-chloro-4-fluorophenyl)-2-N-(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109137252

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2,4-dioxobicyclo[3.1.1]heptane-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2,4-dioxobicyclo[3.1.1]heptane-3-carboxamide (CID 11493541) is N-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2,4-dioxobicyclo[3.1.1]heptane-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2,4-dioxobicyclo[3.1.1]heptane-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2,4-dioxobicyclo[3.1.1]heptane-3-carboxamide is CC1(C)C2CC1C(=O)C(C(=O)Nc1ccc(F)c(Cl)c1)C2=O.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2,4-dioxobicyclo[3.1.1]heptane-3-carboxamide?
The InChIKey is NITSKFYBMVPWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO3/c1-16(2)8-6-9(16)14(21)12(13(8)20)15(22)19-7-3-4-11(18)10(17)5-7/h3-5,8-9,12H,6H2,1-2H3,(H,19,22).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2,4-dioxobicyclo[3.1.1]heptane-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2,4-dioxobicyclo[3.1.1]heptane-3-carboxamide has a molecular weight of 323.75 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2,4-dioxobicyclo[3.1.1]heptane-3-carboxamide is sourced from PubChem (CID 11493541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).