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

C23H15F2N3O3 — CID 158555127

IUPAC(3E)-3-[(3,4-difluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide
SMILESO=C1Nc2ccc(C(=O)NCc3ccncc3)cc2C(=O)/C1=C\c1ccc(F)c(F)c1
InChIInChI=1S/C23H15F2N3O3/c24-18-3-1-14(10-19(18)25)9-17-21(29)16-11-15(2-4-20(16)28-23(17)31)22(30)27-12-13-5-7-26-8-6-13/h1-11H,12H2,(H,27,30)(H,28,31)/b17-9+
InChIKeyHQERIIDOIGSYLF-RQZCQDPDSA-N
MW419.39 g/mol
LogP3.51
Rot. Bonds4

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

(3E)-3-[(3,4-difluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide (PubChem CID 158555127) has the molecular formula C23H15F2N3O3 and a molecular weight of 419.39 g/mol. Its IUPAC name is (3E)-3-[(3,4-difluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide.

Molecular Properties

Compound Name(3E)-3-[(3,4-difluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide
PubChem CID158555127
Molecular FormulaC23H15F2N3O3
Molecular Weight419.39 g/mol
Exact Mass419.11
IUPAC Name(3E)-3-[(3,4-difluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide
SMILESO=C1Nc2ccc(C(=O)NCc3ccncc3)cc2C(=O)/C1=C\c1ccc(F)c(F)c1
InChIInChI=1S/C23H15F2N3O3/c24-18-3-1-14(10-19(18)25)9-17-21(29)16-11-15(2-4-20(16)28-23(17)31)22(30)27-12-13-5-7-26-8-6-13/h1-11H,12H2,(H,27,30)(H,28,31)/b17-9+
InChIKeyHQERIIDOIGSYLF-RQZCQDPDSA-N
XLogP3.51
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 53.51
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-[(3,4-difluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide
CID 91176462
3-[(4-chloro-3-fluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide
CID 91265313
3-[(4-chlorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide
CID 91445615
(3Z)-N-benzyl-3-[(3,5-dibromo-4-methylphenyl)methylidene]-2-oxo-1H-indole-5-carboxamide
CID 59963991
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxamide
CID 5329109
3,4-difluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 28558368
2-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-quinoline-6-carboxamide
CID 18107678
3,4-difluoro-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]benzamide
CID 121165286
3-[(3,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide
CID 91565875
N-benzyl-3,4-difluorobenzamide
CID 1294460
(3E)-7-chloro-3-[(pyridin-4-ylmethylamino)methylidene]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 53317656
5-N-[(2-fluorophenyl)methyl]-3-N-(pyridin-4-ylmethyl)pyridine-3,5-dicarboxamide
CID 109105507

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3,4-difluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide?
The IUPAC name of (3E)-3-[(3,4-difluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide (CID 158555127) is (3E)-3-[(3,4-difluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide.
What is the SMILES notation for (3E)-3-[(3,4-difluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide?
The canonical SMILES for (3E)-3-[(3,4-difluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide is O=C1Nc2ccc(C(=O)NCc3ccncc3)cc2C(=O)/C1=C\c1ccc(F)c(F)c1.
What is the InChIKey of (3E)-3-[(3,4-difluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide?
The InChIKey is HQERIIDOIGSYLF-RQZCQDPDSA-N. The full InChI is InChI=1S/C23H15F2N3O3/c24-18-3-1-14(10-19(18)25)9-17-21(29)16-11-15(2-4-20(16)28-23(17)31)22(30)27-12-13-5-7-26-8-6-13/h1-11H,12H2,(H,27,30)(H,28,31)/b17-9+.
What are the key properties of (3E)-3-[(3,4-difluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide?
(3E)-3-[(3,4-difluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide has a molecular weight of 419.39 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3,4-difluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide is sourced from PubChem (CID 158555127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).