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

C26H32FN3O6S — CID 129217574

IUPAC(2R)-4-[6-[2-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCOCCN(C)Cc1ccc(-c2ccc3c(=O)n(CC[C@](C)(C(=O)NO)S(C)(=O)=O)ccc3c2)c(F)c1
InChIInChI=1S/C26H32FN3O6S/c1-26(25(32)28-33,37(4,34)35)10-12-30-11-9-20-16-19(6-8-22(20)24(30)31)21-7-5-18(15-23(21)27)17-29(2)13-14-36-3/h5-9,11,15-16,33H,10,12-14,17H2,1-4H3,(H,28,32)/t26-/m1/s1
InChIKeyHOQUMCQFUCDSML-AREMUKBSSA-N
MW533.62 g/mol
LogP2.58
Rot. Bonds11

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

(2R)-4-[6-[2-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 129217574) has the molecular formula C26H32FN3O6S and a molecular weight of 533.62 g/mol. Its IUPAC name is (2R)-4-[6-[2-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2R)-4-[6-[2-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID129217574
Molecular FormulaC26H32FN3O6S
Molecular Weight533.62 g/mol
Exact Mass533.20
IUPAC Name(2R)-4-[6-[2-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCOCCN(C)Cc1ccc(-c2ccc3c(=O)n(CC[C@](C)(C(=O)NO)S(C)(=O)=O)ccc3c2)c(F)c1
InChIInChI=1S/C26H32FN3O6S/c1-26(25(32)28-33,37(4,34)35)10-12-30-11-9-20-16-19(6-8-22(20)24(30)31)21-7-5-18(15-23(21)27)17-29(2)13-14-36-3/h5-9,11,15-16,33H,10,12-14,17H2,1-4H3,(H,28,32)/t26-/m1/s1
InChIKeyHOQUMCQFUCDSML-AREMUKBSSA-N
XLogP2.58
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.62
LogP ≤ 52.58
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'}

Analyze (2R)-4-[6-[2-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-4-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]benzamide
CID 167458918
4-[2-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90684317
4-[3-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90684323
(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]butanamide
CID 155511504
4-[5-fluoro-2-oxo-4-(1-oxo-2,3-dihydroisoindol-5-yl)-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 89978875
4-[5-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 89979046
4-[5-fluoro-1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-N-methylbenzamide
CID 89979151
2-fluoro-4-[5-fluoro-1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-N-methylbenzamide
CID 89979476
4-[5-fluoro-2-oxo-4-(3-oxo-1,2-dihydroisoindol-5-yl)-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 89979639
4-[5-fluoro-1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-N,N-dimethylbenzamide
CID 89979895
4-[5-fluoro-4-(2-methyl-3-oxo-1H-isoindol-5-yl)-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 89979929
3-fluoro-5-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]-N-methylbenzamide
CID 90115987

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-[2-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of (2R)-4-[6-[2-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 129217574) is (2R)-4-[6-[2-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for (2R)-4-[6-[2-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for (2R)-4-[6-[2-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is COCCN(C)Cc1ccc(-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-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is HOQUMCQFUCDSML-AREMUKBSSA-N. The full InChI is InChI=1S/C26H32FN3O6S/c1-26(25(32)28-33,37(4,34)35)10-12-30-11-9-20-16-19(6-8-22(20)24(30)31)21-7-5-18(15-23(21)27)17-29(2)13-14-36-3/h5-9,11,15-16,33H,10,12-14,17H2,1-4H3,(H,28,32)/t26-/m1/s1.
What are the key properties of (2R)-4-[6-[2-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
(2R)-4-[6-[2-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 533.62 g/mol, XLogP of 2.58, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-[2-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 129217574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).