6-tert-butyl-8-fluoro-7,8-dihydro-2H-isoquinolin-1-one

C13H16FNO — CID 158384542

IUPAC6-tert-butyl-8-fluoro-7,8-dihydro-2H-isoquinolin-1-one
SMILESCC(C)(C)C1=Cc2cc[nH]c(=O)c2C(F)C1
InChIInChI=1S/C13H16FNO/c1-13(2,3)9-6-8-4-5-15-12(16)11(8)10(14)7-9/h4-6,10H,7H2,1-3H3,(H,15,16)
InChIKeyGWFBEAJFUIGDBX-UHFFFAOYSA-N
MW221.27 g/mol
LogP3.22
Rot. Bonds

About 6-tert-butyl-8-fluoro-7,8-dihydro-2H-isoquinolin-1-one

6-tert-butyl-8-fluoro-7,8-dihydro-2H-isoquinolin-1-one (PubChem CID 158384542) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-7,8-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-tert-butyl-8-fluoro-7,8-dihydro-2H-isoquinolin-1-one
PubChem CID158384542
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC Name6-tert-butyl-8-fluoro-7,8-dihydro-2H-isoquinolin-1-one
SMILESCC(C)(C)C1=Cc2cc[nH]c(=O)c2C(F)C1
InChIInChI=1S/C13H16FNO/c1-13(2,3)9-6-8-4-5-15-12(16)11(8)10(14)7-9/h4-6,10H,7H2,1-3H3,(H,15,16)
InChIKeyGWFBEAJFUIGDBX-UHFFFAOYSA-N
XLogP3.22
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Hexylpyridon
CID 18760458
5,6,7,8-Tetrahydroisoquinolin-1(2H)-one
CID 19081118
Pentylpyridon
CID 21469924
Heptylpyridon
CID 21666919
Decylpyridon
CID 90885454
5-fluoro-3-[(2R)-heptan-2-yl]-1H-pyridin-2-one
CID 70802318
5-fluoro-3-(5-methylundecan-5-yl)-1H-pyridin-2-one
CID 129093730
5-fluoro-3-(3-methylhexan-3-yl)-1H-pyridin-2-one
CID 129252845
4-fluoro-3-(2-methylbutan-2-yl)-1H-pyridin-2-one
CID 167076493
3-[(1S)-1-fluorobutyl]-1H-pyridin-2-one
CID 170296389
3-octyl-1H-pyridin-2-one
CID 21666917
3-(2,4,4-trimethylpentyl)-1H-pyridin-2-one
CID 21666918

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-7,8-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-tert-butyl-8-fluoro-7,8-dihydro-2H-isoquinolin-1-one (CID 158384542) is 6-tert-butyl-8-fluoro-7,8-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-tert-butyl-8-fluoro-7,8-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-tert-butyl-8-fluoro-7,8-dihydro-2H-isoquinolin-1-one is CC(C)(C)C1=Cc2cc[nH]c(=O)c2C(F)C1.
What is the InChIKey of 6-tert-butyl-8-fluoro-7,8-dihydro-2H-isoquinolin-1-one?
The InChIKey is GWFBEAJFUIGDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-13(2,3)9-6-8-4-5-15-12(16)11(8)10(14)7-9/h4-6,10H,7H2,1-3H3,(H,15,16).
What are the key properties of 6-tert-butyl-8-fluoro-7,8-dihydro-2H-isoquinolin-1-one?
6-tert-butyl-8-fluoro-7,8-dihydro-2H-isoquinolin-1-one has a molecular weight of 221.27 g/mol, XLogP of 3.22, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-fluoro-7,8-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 158384542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).