6-[(2S)-butan-2-yl]-8-fluoro-2H-isoquinolin-1-one

C13H14FNO — CID 118146386

IUPAC6-[(2S)-butan-2-yl]-8-fluoro-2H-isoquinolin-1-one
SMILESCC[C@H](C)c1cc(F)c2c(=O)[nH]ccc2c1
InChIInChI=1S/C13H14FNO/c1-3-8(2)10-6-9-4-5-15-13(16)12(9)11(14)7-10/h4-8H,3H2,1-2H3,(H,15,16)/t8-/m0/s1
InChIKeySLBKZUUBPJEJTK-QMMMGPOBSA-N
MW219.26 g/mol
LogP3.18
Rot. Bonds2

About 6-[(2S)-butan-2-yl]-8-fluoro-2H-isoquinolin-1-one

6-[(2S)-butan-2-yl]-8-fluoro-2H-isoquinolin-1-one (PubChem CID 118146386) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is 6-[(2S)-butan-2-yl]-8-fluoro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[(2S)-butan-2-yl]-8-fluoro-2H-isoquinolin-1-one
PubChem CID118146386
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name6-[(2S)-butan-2-yl]-8-fluoro-2H-isoquinolin-1-one
SMILESCC[C@H](C)c1cc(F)c2c(=O)[nH]ccc2c1
InChIInChI=1S/C13H14FNO/c1-3-8(2)10-6-9-4-5-15-13(16)12(9)11(14)7-10/h4-8H,3H2,1-2H3,(H,15,16)/t8-/m0/s1
InChIKeySLBKZUUBPJEJTK-QMMMGPOBSA-N
XLogP3.18
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-butan-2-yl]-8-fluoro-2H-isoquinolin-1-one?
The IUPAC name of 6-[(2S)-butan-2-yl]-8-fluoro-2H-isoquinolin-1-one (CID 118146386) is 6-[(2S)-butan-2-yl]-8-fluoro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[(2S)-butan-2-yl]-8-fluoro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[(2S)-butan-2-yl]-8-fluoro-2H-isoquinolin-1-one is CC[C@H](C)c1cc(F)c2c(=O)[nH]ccc2c1.
What is the InChIKey of 6-[(2S)-butan-2-yl]-8-fluoro-2H-isoquinolin-1-one?
The InChIKey is SLBKZUUBPJEJTK-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14FNO/c1-3-8(2)10-6-9-4-5-15-13(16)12(9)11(14)7-10/h4-8H,3H2,1-2H3,(H,15,16)/t8-/m0/s1.
What are the key properties of 6-[(2S)-butan-2-yl]-8-fluoro-2H-isoquinolin-1-one?
6-[(2S)-butan-2-yl]-8-fluoro-2H-isoquinolin-1-one has a molecular weight of 219.26 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-butan-2-yl]-8-fluoro-2H-isoquinolin-1-one is sourced from PubChem (CID 118146386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).