4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide

C22H24FN3O5S — CID 129239536

IUPAC4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide
SMILESCCOc1ccc(-c2ccc3c(=O)n(CCC(C)(C(=O)NO)S(C)=O)cc(F)c3c2)cn1
InChIInChI=1S/C22H24FN3O5S/c1-4-31-19-8-6-15(12-24-19)14-5-7-16-17(11-14)18(23)13-26(20(16)27)10-9-22(2,32(3)30)21(28)25-29/h5-8,11-13,29H,4,9-10H2,1-3H3,(H,25,28)
InChIKeyRMMXCDPFCYESKL-UHFFFAOYSA-N
MW461.52 g/mol
LogP2.63
Rot. Bonds8

About 4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide

4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide (PubChem CID 129239536) has the molecular formula C22H24FN3O5S and a molecular weight of 461.52 g/mol. Its IUPAC name is 4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide.

Molecular Properties

Compound Name4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide
PubChem CID129239536
Molecular FormulaC22H24FN3O5S
Molecular Weight461.52 g/mol
Exact Mass461.14
IUPAC Name4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide
SMILESCCOc1ccc(-c2ccc3c(=O)n(CCC(C)(C(=O)NO)S(C)=O)cc(F)c3c2)cn1
InChIInChI=1S/C22H24FN3O5S/c1-4-31-19-8-6-15(12-24-19)14-5-7-16-17(11-14)18(23)13-26(20(16)27)10-9-22(2,32(3)30)21(28)25-29/h5-8,11-13,29H,4,9-10H2,1-3H3,(H,25,28)
InChIKeyRMMXCDPFCYESKL-UHFFFAOYSA-N
XLogP2.63
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.63
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'}

Analyze 4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-4-(4-fluoro-1-oxo-6-phenylisoquinolin-2-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129217685
(2S)-4-[4-fluoro-6-(4-methoxyphenyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 158571263
N-hydroxy-4-[6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide;hydrochloride
CID 137360017
(2S)-2-[2-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]ethyl]-N-hydroxy-2-methylbut-3-enamide
CID 129239306
(2R)-4-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
CID 161050475
ethane;N-(1-methoxybutoxy)-4-[4-(4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfinylbutanamide
CID 167458990
(2R)-N-hydroxy-2-methyl-4-[7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-2-methylsulfonylbutanamide
CID 129217577
4-[5-fluoro-2-oxo-4-(4-pyrimidin-2-ylphenyl)-1-pyridinyl]-N-hydroxy-2,2-dimethylbutanamide
CID 88887206
2-(3,3-dimethylbutyl)-4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]isoquinolin-1-one
CID 129239226
4-[4-(3,4-difluorophenyl)-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90116024
(2R)-N-hydroxy-4-[4-[6-(hydroxymethyl)-3-pyridinyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanamide
CID 90116706
4-[4-(4-bromo-3-fluorophenyl)-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90116031

Frequently Asked Questions

What is the IUPAC name of 4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide?
The IUPAC name of 4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide (CID 129239536) is 4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide.
What is the SMILES notation for 4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide?
The canonical SMILES for 4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide is CCOc1ccc(-c2ccc3c(=O)n(CCC(C)(C(=O)NO)S(C)=O)cc(F)c3c2)cn1.
What is the InChIKey of 4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide?
The InChIKey is RMMXCDPFCYESKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O5S/c1-4-31-19-8-6-15(12-24-19)14-5-7-16-17(11-14)18(23)13-26(20(16)27)10-9-22(2,32(3)30)21(28)25-29/h5-8,11-13,29H,4,9-10H2,1-3H3,(H,25,28).
What are the key properties of 4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide?
4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide has a molecular weight of 461.52 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide is sourced from PubChem (CID 129239536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).