8-fluoro-2-(2-fluorophenyl)-3-methyl-1-oxoisoquinoline-4-carboxylic acid

C17H11F2NO3 — CID 67492772

IUPAC8-fluoro-2-(2-fluorophenyl)-3-methyl-1-oxoisoquinoline-4-carboxylic acid
SMILESCc1c(C(=O)O)c2cccc(F)c2c(=O)n1-c1ccccc1F
InChIInChI=1S/C17H11F2NO3/c1-9-14(17(22)23)10-5-4-7-12(19)15(10)16(21)20(9)13-8-3-2-6-11(13)18/h2-8H,1H3,(H,22,23)
InChIKeyNJOSMMHIFKAIFP-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.28
Rot. Bonds2

About 8-fluoro-2-(2-fluorophenyl)-3-methyl-1-oxoisoquinoline-4-carboxylic acid

8-fluoro-2-(2-fluorophenyl)-3-methyl-1-oxoisoquinoline-4-carboxylic acid (PubChem CID 67492772) has the molecular formula C17H11F2NO3 and a molecular weight of 315.28 g/mol. Its IUPAC name is 8-fluoro-2-(2-fluorophenyl)-3-methyl-1-oxoisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-2-(2-fluorophenyl)-3-methyl-1-oxoisoquinoline-4-carboxylic acid
PubChem CID67492772
Molecular FormulaC17H11F2NO3
Molecular Weight315.28 g/mol
Exact Mass315.07
IUPAC Name8-fluoro-2-(2-fluorophenyl)-3-methyl-1-oxoisoquinoline-4-carboxylic acid
SMILESCc1c(C(=O)O)c2cccc(F)c2c(=O)n1-c1ccccc1F
InChIInChI=1S/C17H11F2NO3/c1-9-14(17(22)23)10-5-4-7-12(19)15(10)16(21)20(9)13-8-3-2-6-11(13)18/h2-8H,1H3,(H,22,23)
InChIKeyNJOSMMHIFKAIFP-UHFFFAOYSA-N
XLogP3.28
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-(2-fluorophenyl)-3-methyl-1-oxoisoquinoline-4-carboxylic acid?
The IUPAC name of 8-fluoro-2-(2-fluorophenyl)-3-methyl-1-oxoisoquinoline-4-carboxylic acid (CID 67492772) is 8-fluoro-2-(2-fluorophenyl)-3-methyl-1-oxoisoquinoline-4-carboxylic acid.
What is the SMILES notation for 8-fluoro-2-(2-fluorophenyl)-3-methyl-1-oxoisoquinoline-4-carboxylic acid?
The canonical SMILES for 8-fluoro-2-(2-fluorophenyl)-3-methyl-1-oxoisoquinoline-4-carboxylic acid is Cc1c(C(=O)O)c2cccc(F)c2c(=O)n1-c1ccccc1F.
What is the InChIKey of 8-fluoro-2-(2-fluorophenyl)-3-methyl-1-oxoisoquinoline-4-carboxylic acid?
The InChIKey is NJOSMMHIFKAIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2NO3/c1-9-14(17(22)23)10-5-4-7-12(19)15(10)16(21)20(9)13-8-3-2-6-11(13)18/h2-8H,1H3,(H,22,23).
What are the key properties of 8-fluoro-2-(2-fluorophenyl)-3-methyl-1-oxoisoquinoline-4-carboxylic acid?
8-fluoro-2-(2-fluorophenyl)-3-methyl-1-oxoisoquinoline-4-carboxylic acid has a molecular weight of 315.28 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-(2-fluorophenyl)-3-methyl-1-oxoisoquinoline-4-carboxylic acid is sourced from PubChem (CID 67492772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).