5-fluoro-4-oxo-1-[(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)methyl]quinoline-3-carboxylic acid

C24H16FN3O3 — CID 46233063

IUPAC5-fluoro-4-oxo-1-[(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)methyl]quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-n3ccc4cccnc43)cc2)c2cccc(F)c2c1=O
InChIInChI=1S/C24H16FN3O3/c25-19-4-1-5-20-21(19)22(29)18(24(30)31)14-27(20)13-15-6-8-17(9-7-15)28-12-10-16-3-2-11-26-23(16)28/h1-12,14H,13H2,(H,30,31)
InChIKeyPJZOOOKNJDAMJH-UHFFFAOYSA-N
MW413.41 g/mol
LogP4.23
Rot. Bonds4

About 5-fluoro-4-oxo-1-[(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)methyl]quinoline-3-carboxylic acid

5-fluoro-4-oxo-1-[(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)methyl]quinoline-3-carboxylic acid (PubChem CID 46233063) has the molecular formula C24H16FN3O3 and a molecular weight of 413.41 g/mol. Its IUPAC name is 5-fluoro-4-oxo-1-[(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)methyl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-4-oxo-1-[(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)methyl]quinoline-3-carboxylic acid
PubChem CID46233063
Molecular FormulaC24H16FN3O3
Molecular Weight413.41 g/mol
Exact Mass413.12
IUPAC Name5-fluoro-4-oxo-1-[(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)methyl]quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-n3ccc4cccnc43)cc2)c2cccc(F)c2c1=O
InChIInChI=1S/C24H16FN3O3/c25-19-4-1-5-20-21(19)22(29)18(24(30)31)14-27(20)13-15-6-8-17(9-7-15)28-12-10-16-3-2-11-26-23(16)28/h1-12,14H,13H2,(H,30,31)
InChIKeyPJZOOOKNJDAMJH-UHFFFAOYSA-N
XLogP4.23
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-oxo-1-[(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)methyl]quinoline-3-carboxylic acid?
The IUPAC name of 5-fluoro-4-oxo-1-[(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)methyl]quinoline-3-carboxylic acid (CID 46233063) is 5-fluoro-4-oxo-1-[(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)methyl]quinoline-3-carboxylic acid.
What is the SMILES notation for 5-fluoro-4-oxo-1-[(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)methyl]quinoline-3-carboxylic acid?
The canonical SMILES for 5-fluoro-4-oxo-1-[(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)methyl]quinoline-3-carboxylic acid is O=C(O)c1cn(Cc2ccc(-n3ccc4cccnc43)cc2)c2cccc(F)c2c1=O.
What is the InChIKey of 5-fluoro-4-oxo-1-[(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)methyl]quinoline-3-carboxylic acid?
The InChIKey is PJZOOOKNJDAMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN3O3/c25-19-4-1-5-20-21(19)22(29)18(24(30)31)14-27(20)13-15-6-8-17(9-7-15)28-12-10-16-3-2-11-26-23(16)28/h1-12,14H,13H2,(H,30,31).
What are the key properties of 5-fluoro-4-oxo-1-[(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)methyl]quinoline-3-carboxylic acid?
5-fluoro-4-oxo-1-[(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)methyl]quinoline-3-carboxylic acid has a molecular weight of 413.41 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-oxo-1-[(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)methyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 46233063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).