7,8-difluoro-3-methyl-1-oxo-2-pyrazin-2-ylisoquinoline-4-carboxylic acid

C15H9F2N3O3 — CID 67072710

IUPAC7,8-difluoro-3-methyl-1-oxo-2-pyrazin-2-ylisoquinoline-4-carboxylic acid
SMILESCc1c(C(=O)O)c2ccc(F)c(F)c2c(=O)n1-c1cnccn1
InChIInChI=1S/C15H9F2N3O3/c1-7-11(15(22)23)8-2-3-9(16)13(17)12(8)14(21)20(7)10-6-18-4-5-19-10/h2-6H,1H3,(H,22,23)
InChIKeyKJKGGAQTSIPTOB-UHFFFAOYSA-N
MW317.25 g/mol
LogP2.07
Rot. Bonds2

About 7,8-difluoro-3-methyl-1-oxo-2-pyrazin-2-ylisoquinoline-4-carboxylic acid

7,8-difluoro-3-methyl-1-oxo-2-pyrazin-2-ylisoquinoline-4-carboxylic acid (PubChem CID 67072710) has the molecular formula C15H9F2N3O3 and a molecular weight of 317.25 g/mol. Its IUPAC name is 7,8-difluoro-3-methyl-1-oxo-2-pyrazin-2-ylisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name7,8-difluoro-3-methyl-1-oxo-2-pyrazin-2-ylisoquinoline-4-carboxylic acid
PubChem CID67072710
Molecular FormulaC15H9F2N3O3
Molecular Weight317.25 g/mol
Exact Mass317.06
IUPAC Name7,8-difluoro-3-methyl-1-oxo-2-pyrazin-2-ylisoquinoline-4-carboxylic acid
SMILESCc1c(C(=O)O)c2ccc(F)c(F)c2c(=O)n1-c1cnccn1
InChIInChI=1S/C15H9F2N3O3/c1-7-11(15(22)23)8-2-3-9(16)13(17)12(8)14(21)20(7)10-6-18-4-5-19-10/h2-6H,1H3,(H,22,23)
InChIKeyKJKGGAQTSIPTOB-UHFFFAOYSA-N
XLogP2.07
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-3-methyl-1-oxo-2-pyrazin-2-ylisoquinoline-4-carboxylic acid?
The IUPAC name of 7,8-difluoro-3-methyl-1-oxo-2-pyrazin-2-ylisoquinoline-4-carboxylic acid (CID 67072710) is 7,8-difluoro-3-methyl-1-oxo-2-pyrazin-2-ylisoquinoline-4-carboxylic acid.
What is the SMILES notation for 7,8-difluoro-3-methyl-1-oxo-2-pyrazin-2-ylisoquinoline-4-carboxylic acid?
The canonical SMILES for 7,8-difluoro-3-methyl-1-oxo-2-pyrazin-2-ylisoquinoline-4-carboxylic acid is Cc1c(C(=O)O)c2ccc(F)c(F)c2c(=O)n1-c1cnccn1.
What is the InChIKey of 7,8-difluoro-3-methyl-1-oxo-2-pyrazin-2-ylisoquinoline-4-carboxylic acid?
The InChIKey is KJKGGAQTSIPTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2N3O3/c1-7-11(15(22)23)8-2-3-9(16)13(17)12(8)14(21)20(7)10-6-18-4-5-19-10/h2-6H,1H3,(H,22,23).
What are the key properties of 7,8-difluoro-3-methyl-1-oxo-2-pyrazin-2-ylisoquinoline-4-carboxylic acid?
7,8-difluoro-3-methyl-1-oxo-2-pyrazin-2-ylisoquinoline-4-carboxylic acid has a molecular weight of 317.25 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-3-methyl-1-oxo-2-pyrazin-2-ylisoquinoline-4-carboxylic acid is sourced from PubChem (CID 67072710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).