3-[(4-chloro-3-fluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide

C23H15ClFN3O3 — CID 91265313

IUPAC3-[(4-chloro-3-fluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide
SMILESO=C1Nc2ccc(C(=O)NCc3cccnc3)cc2C(=O)C1=Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C23H15ClFN3O3/c24-18-5-3-13(9-19(18)25)8-17-21(29)16-10-15(4-6-20(16)28-23(17)31)22(30)27-12-14-2-1-7-26-11-14/h1-11H,12H2,(H,27,30)(H,28,31)
InChIKeyCCBYTWRJTNUFHU-UHFFFAOYSA-N
MW435.84 g/mol
LogP4.02
Rot. Bonds4

About 3-[(4-chloro-3-fluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide

3-[(4-chloro-3-fluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide (PubChem CID 91265313) has the molecular formula C23H15ClFN3O3 and a molecular weight of 435.84 g/mol. Its IUPAC name is 3-[(4-chloro-3-fluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide.

Molecular Properties

Compound Name3-[(4-chloro-3-fluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide
PubChem CID91265313
Molecular FormulaC23H15ClFN3O3
Molecular Weight435.84 g/mol
Exact Mass435.08
IUPAC Name3-[(4-chloro-3-fluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide
SMILESO=C1Nc2ccc(C(=O)NCc3cccnc3)cc2C(=O)C1=Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C23H15ClFN3O3/c24-18-5-3-13(9-19(18)25)8-17-21(29)16-10-15(4-6-20(16)28-23(17)31)22(30)27-12-14-2-1-7-26-11-14/h1-11H,12H2,(H,27,30)(H,28,31)
InChIKeyCCBYTWRJTNUFHU-UHFFFAOYSA-N
XLogP4.02
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.84
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-[(4-chlorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide
CID 91445615
3-[(3,4-difluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide
CID 91176462
(3E)-3-[(3,4-difluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide
CID 158555127
4-chloro-3-(4-phenylphenyl)-N-(pyridin-3-ylmethyl)benzamide
CID 58791127
CID 169174856
CID 169174856
2-benzylidene-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 3629217
1-[(4-chloro-3-fluorophenyl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)indole-2-carboxylic acid
CID 129094984
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 6023150
4-N-(3-chloro-4-fluorophenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047685
(3Z)-N-benzyl-3-[(3,5-dibromo-4-methylphenyl)methylidene]-2-oxo-1H-indole-5-carboxamide
CID 59963991
3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-3-carbonyl)-1H-indol-2-one
CID 54458166
2-[(3-chloro-4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-5-carboxamide
CID 10047137

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-fluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide?
The IUPAC name of 3-[(4-chloro-3-fluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide (CID 91265313) is 3-[(4-chloro-3-fluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide.
What is the SMILES notation for 3-[(4-chloro-3-fluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide?
The canonical SMILES for 3-[(4-chloro-3-fluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide is O=C1Nc2ccc(C(=O)NCc3cccnc3)cc2C(=O)C1=Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 3-[(4-chloro-3-fluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide?
The InChIKey is CCBYTWRJTNUFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFN3O3/c24-18-5-3-13(9-19(18)25)8-17-21(29)16-10-15(4-6-20(16)28-23(17)31)22(30)27-12-14-2-1-7-26-11-14/h1-11H,12H2,(H,27,30)(H,28,31).
What are the key properties of 3-[(4-chloro-3-fluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide?
3-[(4-chloro-3-fluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide has a molecular weight of 435.84 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-fluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide is sourced from PubChem (CID 91265313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).