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

C22H24FN3O5S — CID 145326019

IUPAC(2R)-4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide
SMILESCCOc1ccc(-c2ccc3c(=O)n(CC[C@](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)/t22-,32?/m1/s1
InChIKeyRMMXCDPFCYESKL-GFTAOQHMSA-N
MW461.52 g/mol
LogP2.63
Rot. Bonds8

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

(2R)-4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide (PubChem CID 145326019) has the molecular formula C22H24FN3O5S and a molecular weight of 461.52 g/mol. Its IUPAC name is (2R)-4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide.

Molecular Properties

Compound Name(2R)-4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide
PubChem CID145326019
Molecular FormulaC22H24FN3O5S
Molecular Weight461.52 g/mol
Exact Mass461.14
IUPAC Name(2R)-4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide
SMILESCCOc1ccc(-c2ccc3c(=O)n(CC[C@](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)/t22-,32?/m1/s1
InChIKeyRMMXCDPFCYESKL-GFTAOQHMSA-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 (2R)-4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide with MolForge

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Related Compounds

(2R)-N-hydroxy-4-[4-(6-methoxy-3-pyridinyl)phenyl]-2-methyl-2-methylsulfonylbutanamide
CID 88851056
4-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 88851188
(2R)-3-[(5R)-3-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118469199
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[4-[5-(trifluoromethyl)pyridin-2-yl]oxypiperidin-1-yl]methyl]benzamide
CID 118110512
US11020381, Example 53
CID 137525536
US11020381, Example 173
CID 137525621
US11020381, Example 35
CID 137525666
US11020381, Example 172
CID 137525703
US11020381, Example 52
CID 137525723
US11020381, Example 23
CID 137525732
US11020381, Example 37
CID 137525740
US11020381, Example 36
CID 137526037

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide?
The IUPAC name of (2R)-4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide (CID 145326019) is (2R)-4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide.
What is the SMILES notation for (2R)-4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide?
The canonical SMILES for (2R)-4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide is CCOc1ccc(-c2ccc3c(=O)n(CC[C@](C)(C(=O)NO)S(C)=O)cc(F)c3c2)cn1.
What is the InChIKey of (2R)-4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide?
The InChIKey is RMMXCDPFCYESKL-GFTAOQHMSA-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)/t22-,32?/m1/s1.
What are the key properties of (2R)-4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide?
(2R)-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 (2R)-4-[6-(6-ethoxy-3-pyridinyl)-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide is sourced from PubChem (CID 145326019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).