(2R)-4-[6-(2-fluoro-4-methoxyphenyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

C22H23FN2O6S — CID 129217838

IUPAC(2R)-4-[6-(2-fluoro-4-methoxyphenyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCOc1ccc(-c2ccc3c(=O)n(CC[C@](C)(C(=O)NO)S(C)(=O)=O)ccc3c2)c(F)c1
InChIInChI=1S/C22H23FN2O6S/c1-22(21(27)24-28,32(3,29)30)9-11-25-10-8-15-12-14(4-6-18(15)20(25)26)17-7-5-16(31-2)13-19(17)23/h4-8,10,12-13,28H,9,11H2,1-3H3,(H,24,27)/t22-/m1/s1
InChIKeyJFXWXWCHXOJLQZ-JOCHJYFZSA-N
MW462.50 g/mol
LogP2.52
Rot. Bonds7

About (2R)-4-[6-(2-fluoro-4-methoxyphenyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

(2R)-4-[6-(2-fluoro-4-methoxyphenyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 129217838) has the molecular formula C22H23FN2O6S and a molecular weight of 462.50 g/mol. Its IUPAC name is (2R)-4-[6-(2-fluoro-4-methoxyphenyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2R)-4-[6-(2-fluoro-4-methoxyphenyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID129217838
Molecular FormulaC22H23FN2O6S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC Name(2R)-4-[6-(2-fluoro-4-methoxyphenyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCOc1ccc(-c2ccc3c(=O)n(CC[C@](C)(C(=O)NO)S(C)(=O)=O)ccc3c2)c(F)c1
InChIInChI=1S/C22H23FN2O6S/c1-22(21(27)24-28,32(3,29)30)9-11-25-10-8-15-12-14(4-6-18(15)20(25)26)17-7-5-16(31-2)13-19(17)23/h4-8,10,12-13,28H,9,11H2,1-3H3,(H,24,27)/t22-/m1/s1
InChIKeyJFXWXWCHXOJLQZ-JOCHJYFZSA-N
XLogP2.52
TPSA114.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[6-[2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;hydrochloride
CID 137359551
(2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129217781
(2S)-4-[4-fluoro-6-(4-methoxyphenyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 158571263
(2R)-4-[5-(2-fluoro-4-methoxyphenyl)indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 118174860
N-hydroxy-4-[6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide;hydrochloride
CID 137360017
N-hydroxy-4-[6-[4-(2-hydroxyethyl)phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 129239194
(2R)-N-hydroxy-4-[6-[4-(2-hydroxyethyl)phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 129217598
4-[4-(2-fluoro-4-methylphenyl)-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 123963957
[[(2R)-4-[6-[2-fluoro-4-[[3-methoxypropyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium
CID 163752834
3-fluoro-4-[2-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]-1-oxoisoquinolin-6-yl]benzonitrile
CID 159587946
(2S)-4-[5-fluoro-7-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 157184889
(2R)-4-[5-fluoro-2-oxo-4-[4-(trideuteriomethoxy)phenyl]-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 88880231

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-(2-fluoro-4-methoxyphenyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of (2R)-4-[6-(2-fluoro-4-methoxyphenyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 129217838) is (2R)-4-[6-(2-fluoro-4-methoxyphenyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for (2R)-4-[6-(2-fluoro-4-methoxyphenyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for (2R)-4-[6-(2-fluoro-4-methoxyphenyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is COc1ccc(-c2ccc3c(=O)n(CC[C@](C)(C(=O)NO)S(C)(=O)=O)ccc3c2)c(F)c1.
What is the InChIKey of (2R)-4-[6-(2-fluoro-4-methoxyphenyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is JFXWXWCHXOJLQZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H23FN2O6S/c1-22(21(27)24-28,32(3,29)30)9-11-25-10-8-15-12-14(4-6-18(15)20(25)26)17-7-5-16(31-2)13-19(17)23/h4-8,10,12-13,28H,9,11H2,1-3H3,(H,24,27)/t22-/m1/s1.
What are the key properties of (2R)-4-[6-(2-fluoro-4-methoxyphenyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
(2R)-4-[6-(2-fluoro-4-methoxyphenyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 462.50 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-(2-fluoro-4-methoxyphenyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 129217838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).