2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid

C16H10FNO3 — CID 3613859

IUPAC2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(F)cc2)c(=O)c2ccccc12
InChIInChI=1S/C16H10FNO3/c17-10-5-7-11(8-6-10)18-9-14(16(20)21)12-3-1-2-4-13(12)15(18)19/h1-9H,(H,20,21)
InChIKeyUXHTXBJIHXPIMJ-UHFFFAOYSA-N
MW283.26 g/mol
LogP2.83
Rot. Bonds2

About 2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid

2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid (PubChem CID 3613859) has the molecular formula C16H10FNO3 and a molecular weight of 283.26 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid
PubChem CID3613859
Molecular FormulaC16H10FNO3
Molecular Weight283.26 g/mol
Exact Mass283.06
IUPAC Name2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(F)cc2)c(=O)c2ccccc12
InChIInChI=1S/C16H10FNO3/c17-10-5-7-11(8-6-10)18-9-14(16(20)21)12-3-1-2-4-13(12)15(18)19/h1-9H,(H,20,21)
InChIKeyUXHTXBJIHXPIMJ-UHFFFAOYSA-N
XLogP2.83
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid (CID 3613859) is 2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid is O=C(O)c1cn(-c2ccc(F)cc2)c(=O)c2ccccc12.
What is the InChIKey of 2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid?
The InChIKey is UXHTXBJIHXPIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FNO3/c17-10-5-7-11(8-6-10)18-9-14(16(20)21)12-3-1-2-4-13(12)15(18)19/h1-9H,(H,20,21).
What are the key properties of 2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid?
2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid has a molecular weight of 283.26 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid is sourced from PubChem (CID 3613859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).