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

C21H22FN3O6S — CID 129239381

IUPAC4-[4-fluoro-6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCOc1ccc(-c2ccc3c(=O)n(CCC(C)(C(=O)NO)S(C)(=O)=O)cc(F)c3c2)cn1
InChIInChI=1S/C21H22FN3O6S/c1-21(20(27)24-28,32(3,29)30)8-9-25-12-17(22)16-10-13(4-6-15(16)19(25)26)14-5-7-18(31-2)23-11-14/h4-7,10-12,28H,8-9H2,1-3H3,(H,24,27)
InChIKeyKFVBARBDZLLREX-UHFFFAOYSA-N
MW463.49 g/mol
LogP1.91
Rot. Bonds7

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

4-[4-fluoro-6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 129239381) has the molecular formula C21H22FN3O6S and a molecular weight of 463.49 g/mol. Its IUPAC name is 4-[4-fluoro-6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name4-[4-fluoro-6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID129239381
Molecular FormulaC21H22FN3O6S
Molecular Weight463.49 g/mol
Exact Mass463.12
IUPAC Name4-[4-fluoro-6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCOc1ccc(-c2ccc3c(=O)n(CCC(C)(C(=O)NO)S(C)(=O)=O)cc(F)c3c2)cn1
InChIInChI=1S/C21H22FN3O6S/c1-21(20(27)24-28,32(3,29)30)8-9-25-12-17(22)16-10-13(4-6-15(16)19(25)26)14-5-7-18(31-2)23-11-14/h4-7,10-12,28H,8-9H2,1-3H3,(H,24,27)
InChIKeyKFVBARBDZLLREX-UHFFFAOYSA-N
XLogP1.91
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of 4-[4-fluoro-6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 129239381) is 4-[4-fluoro-6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for 4-[4-fluoro-6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for 4-[4-fluoro-6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is COc1ccc(-c2ccc3c(=O)n(CCC(C)(C(=O)NO)S(C)(=O)=O)cc(F)c3c2)cn1.
What is the InChIKey of 4-[4-fluoro-6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is KFVBARBDZLLREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O6S/c1-21(20(27)24-28,32(3,29)30)8-9-25-12-17(22)16-10-13(4-6-15(16)19(25)26)14-5-7-18(31-2)23-11-14/h4-7,10-12,28H,8-9H2,1-3H3,(H,24,27).
What are the key properties of 4-[4-fluoro-6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
4-[4-fluoro-6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 463.49 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 129239381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).