2-chloro-N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-4-fluorobenzamide

C18H14ClFN2O2 — CID 137259620

IUPAC2-chloro-N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-4-fluorobenzamide
SMILESCC1=C(C)C2C=C/C(=N\C(=O)c3ccc(F)cc3Cl)C=C2NC1=O
InChIInChI=1S/C18H14ClFN2O2/c1-9-10(2)17(23)22-16-8-12(4-6-13(9)16)21-18(24)14-5-3-11(20)7-15(14)19/h3-8,13H,1-2H3,(H,22,23)/b21-12+
InChIKeyOAFVOKRUWJENOK-CIAFOILYSA-N
MW344.77 g/mol
LogP3.60
Rot. Bonds1

About 2-chloro-N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-4-fluorobenzamide

2-chloro-N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-4-fluorobenzamide (PubChem CID 137259620) has the molecular formula C18H14ClFN2O2 and a molecular weight of 344.77 g/mol. Its IUPAC name is 2-chloro-N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-4-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-4-fluorobenzamide
PubChem CID137259620
Molecular FormulaC18H14ClFN2O2
Molecular Weight344.77 g/mol
Exact Mass344.07
IUPAC Name2-chloro-N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-4-fluorobenzamide
SMILESCC1=C(C)C2C=C/C(=N\C(=O)c3ccc(F)cc3Cl)C=C2NC1=O
InChIInChI=1S/C18H14ClFN2O2/c1-9-10(2)17(23)22-16-8-12(4-6-13(9)16)21-18(24)14-5-3-11(20)7-15(14)19/h3-8,13H,1-2H3,(H,22,23)/b21-12+
InChIKeyOAFVOKRUWJENOK-CIAFOILYSA-N
XLogP3.60
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.77
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-chloro-N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-4-fluorobenzamide 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-chloro-N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-4-fluorobenzamide?
The IUPAC name of 2-chloro-N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-4-fluorobenzamide (CID 137259620) is 2-chloro-N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-4-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-4-fluorobenzamide?
The canonical SMILES for 2-chloro-N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-4-fluorobenzamide is CC1=C(C)C2C=C/C(=N\C(=O)c3ccc(F)cc3Cl)C=C2NC1=O.
What is the InChIKey of 2-chloro-N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-4-fluorobenzamide?
The InChIKey is OAFVOKRUWJENOK-CIAFOILYSA-N. The full InChI is InChI=1S/C18H14ClFN2O2/c1-9-10(2)17(23)22-16-8-12(4-6-13(9)16)21-18(24)14-5-3-11(20)7-15(14)19/h3-8,13H,1-2H3,(H,22,23)/b21-12+.
What are the key properties of 2-chloro-N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-4-fluorobenzamide?
2-chloro-N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-4-fluorobenzamide has a molecular weight of 344.77 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-4-fluorobenzamide is sourced from PubChem (CID 137259620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).