1-tert-butyl-6-fluoro-2H-isoquinolin-3-one

C13H14FNO — CID 90892190

IUPAC1-tert-butyl-6-fluoro-2H-isoquinolin-3-one
SMILESCC(C)(C)c1[nH]c(=O)cc2cc(F)ccc12
InChIInChI=1S/C13H14FNO/c1-13(2,3)12-10-5-4-9(14)6-8(10)7-11(16)15-12/h4-7H,1-3H3,(H,15,16)
InChIKeyYQJKBWCIGJQJAT-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.96
Rot. Bonds

About 1-tert-butyl-6-fluoro-2H-isoquinolin-3-one

1-tert-butyl-6-fluoro-2H-isoquinolin-3-one (PubChem CID 90892190) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is 1-tert-butyl-6-fluoro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-tert-butyl-6-fluoro-2H-isoquinolin-3-one
PubChem CID90892190
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name1-tert-butyl-6-fluoro-2H-isoquinolin-3-one
SMILESCC(C)(C)c1[nH]c(=O)cc2cc(F)ccc12
InChIInChI=1S/C13H14FNO/c1-13(2,3)12-10-5-4-9(14)6-8(10)7-11(16)15-12/h4-7H,1-3H3,(H,15,16)
InChIKeyYQJKBWCIGJQJAT-UHFFFAOYSA-N
XLogP2.96
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-fluoro-2H-isoquinolin-3-one?
The IUPAC name of 1-tert-butyl-6-fluoro-2H-isoquinolin-3-one (CID 90892190) is 1-tert-butyl-6-fluoro-2H-isoquinolin-3-one.
What is the SMILES notation for 1-tert-butyl-6-fluoro-2H-isoquinolin-3-one?
The canonical SMILES for 1-tert-butyl-6-fluoro-2H-isoquinolin-3-one is CC(C)(C)c1[nH]c(=O)cc2cc(F)ccc12.
What is the InChIKey of 1-tert-butyl-6-fluoro-2H-isoquinolin-3-one?
The InChIKey is YQJKBWCIGJQJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO/c1-13(2,3)12-10-5-4-9(14)6-8(10)7-11(16)15-12/h4-7H,1-3H3,(H,15,16).
What are the key properties of 1-tert-butyl-6-fluoro-2H-isoquinolin-3-one?
1-tert-butyl-6-fluoro-2H-isoquinolin-3-one has a molecular weight of 219.26 g/mol, XLogP of 2.96, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-fluoro-2H-isoquinolin-3-one is sourced from PubChem (CID 90892190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).