6-fluoro-N,N,2-trimethyl-1-oxoisoquinoline-3-carboxamide

C13H13FN2O2 — CID 171996999

IUPAC6-fluoro-N,N,2-trimethyl-1-oxoisoquinoline-3-carboxamide
SMILESCN(C)C(=O)c1cc2cc(F)ccc2c(=O)n1C
InChIInChI=1S/C13H13FN2O2/c1-15(2)13(18)11-7-8-6-9(14)4-5-10(8)12(17)16(11)3/h4-7H,1-3H3
InChIKeyZIOBYDZKYJAAFO-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.38
Rot. Bonds1

About 6-fluoro-N,N,2-trimethyl-1-oxoisoquinoline-3-carboxamide

6-fluoro-N,N,2-trimethyl-1-oxoisoquinoline-3-carboxamide (PubChem CID 171996999) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 6-fluoro-N,N,2-trimethyl-1-oxoisoquinoline-3-carboxamide.

Molecular Properties

Compound Name6-fluoro-N,N,2-trimethyl-1-oxoisoquinoline-3-carboxamide
PubChem CID171996999
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name6-fluoro-N,N,2-trimethyl-1-oxoisoquinoline-3-carboxamide
SMILESCN(C)C(=O)c1cc2cc(F)ccc2c(=O)n1C
InChIInChI=1S/C13H13FN2O2/c1-15(2)13(18)11-7-8-6-9(14)4-5-10(8)12(17)16(11)3/h4-7H,1-3H3
InChIKeyZIOBYDZKYJAAFO-UHFFFAOYSA-N
XLogP1.38
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N,N,2-trimethyl-1-oxoisoquinoline-3-carboxamide?
The IUPAC name of 6-fluoro-N,N,2-trimethyl-1-oxoisoquinoline-3-carboxamide (CID 171996999) is 6-fluoro-N,N,2-trimethyl-1-oxoisoquinoline-3-carboxamide.
What is the SMILES notation for 6-fluoro-N,N,2-trimethyl-1-oxoisoquinoline-3-carboxamide?
The canonical SMILES for 6-fluoro-N,N,2-trimethyl-1-oxoisoquinoline-3-carboxamide is CN(C)C(=O)c1cc2cc(F)ccc2c(=O)n1C.
What is the InChIKey of 6-fluoro-N,N,2-trimethyl-1-oxoisoquinoline-3-carboxamide?
The InChIKey is ZIOBYDZKYJAAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-15(2)13(18)11-7-8-6-9(14)4-5-10(8)12(17)16(11)3/h4-7H,1-3H3.
What are the key properties of 6-fluoro-N,N,2-trimethyl-1-oxoisoquinoline-3-carboxamide?
6-fluoro-N,N,2-trimethyl-1-oxoisoquinoline-3-carboxamide has a molecular weight of 248.26 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N,N,2-trimethyl-1-oxoisoquinoline-3-carboxamide is sourced from PubChem (CID 171996999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).