2-tert-butyl-5-fluoro-4-methylisoquinolin-1-one

C14H16FNO — CID 115039498

IUPAC2-tert-butyl-5-fluoro-4-methylisoquinolin-1-one
SMILESCc1cn(C(C)(C)C)c(=O)c2cccc(F)c12
InChIInChI=1S/C14H16FNO/c1-9-8-16(14(2,3)4)13(17)10-6-5-7-11(15)12(9)10/h5-8H,1-4H3
InChIKeyPYXXNXWUHVOROM-UHFFFAOYSA-N
MW233.29 g/mol
LogP3.20
Rot. Bonds

About 2-tert-butyl-5-fluoro-4-methylisoquinolin-1-one

2-tert-butyl-5-fluoro-4-methylisoquinolin-1-one (PubChem CID 115039498) has the molecular formula C14H16FNO and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-tert-butyl-5-fluoro-4-methylisoquinolin-1-one.

Molecular Properties

Compound Name2-tert-butyl-5-fluoro-4-methylisoquinolin-1-one
PubChem CID115039498
Molecular FormulaC14H16FNO
Molecular Weight233.29 g/mol
Exact Mass233.12
IUPAC Name2-tert-butyl-5-fluoro-4-methylisoquinolin-1-one
SMILESCc1cn(C(C)(C)C)c(=O)c2cccc(F)c12
InChIInChI=1S/C14H16FNO/c1-9-8-16(14(2,3)4)13(17)10-6-5-7-11(15)12(9)10/h5-8H,1-4H3
InChIKeyPYXXNXWUHVOROM-UHFFFAOYSA-N
XLogP3.20
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butyl-5-hydroxy-4-methylisoquinolin-1-one
CID 115038313
2,5-ditert-butyl-4-methylisoquinolin-1-one
CID 129258275
8-fluoro-2-(2-fluorophenyl)-3-methyl-1-oxoisoquinoline-4-carboxylic acid
CID 67492772
2-(1,3-dimethylpyrazol-4-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid
CID 69039917
5-chloro-4-methyl-2-propan-2-ylisoquinolin-1-one
CID 115041211
4,8-difluoro-3-methyl-2H-isoquinolin-1-one
CID 175981431
2-(4-chlorophenyl)-5-hydroxy-4-methylisoquinolin-1-one
CID 118407458
2-(1H-benzimidazol-2-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid
CID 69036954
16-tert-butyl-17-methylidene-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-15-one
CID 122413989
4-bromo-2,5-dimethylisoquinolin-1-one
CID 134258730
4,5,10-trimethylphenanthridin-6-one
CID 132522082
2-cyclopentyl-4,5-dimethylisoquinolin-1-one
CID 115044364

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-fluoro-4-methylisoquinolin-1-one?
The IUPAC name of 2-tert-butyl-5-fluoro-4-methylisoquinolin-1-one (CID 115039498) is 2-tert-butyl-5-fluoro-4-methylisoquinolin-1-one.
What is the SMILES notation for 2-tert-butyl-5-fluoro-4-methylisoquinolin-1-one?
The canonical SMILES for 2-tert-butyl-5-fluoro-4-methylisoquinolin-1-one is Cc1cn(C(C)(C)C)c(=O)c2cccc(F)c12.
What is the InChIKey of 2-tert-butyl-5-fluoro-4-methylisoquinolin-1-one?
The InChIKey is PYXXNXWUHVOROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO/c1-9-8-16(14(2,3)4)13(17)10-6-5-7-11(15)12(9)10/h5-8H,1-4H3.
What are the key properties of 2-tert-butyl-5-fluoro-4-methylisoquinolin-1-one?
2-tert-butyl-5-fluoro-4-methylisoquinolin-1-one has a molecular weight of 233.29 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-fluoro-4-methylisoquinolin-1-one is sourced from PubChem (CID 115039498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).