4-[6-[2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;hydrochloride

C27H35ClFN3O6S — CID 137359551

IUPAC4-[6-[2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;hydrochloride
SMILESCOC(C)(C)CNCc1ccc(-c2ccc3c(=O)n(CCC(C)(C(=O)NO)S(C)(=O)=O)ccc3c2)c(F)c1.Cl
InChIInChI=1S/C27H34FN3O6S.ClH/c1-26(2,37-4)17-29-16-18-6-8-21(23(28)14-18)19-7-9-22-20(15-19)10-12-31(24(22)32)13-11-27(3,25(33)30-34)38(5,35)36;/h6-10,12,14-15,29,34H,11,13,16-17H2,1-5H3,(H,30,33);1H
InChIKeyTXCVQPRLCDZIFE-UHFFFAOYSA-N
MW584.11 g/mol
LogP3.44
Rot. Bonds11

About 4-[6-[2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;hydrochloride

4-[6-[2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;hydrochloride (PubChem CID 137359551) has the molecular formula C27H35ClFN3O6S and a molecular weight of 584.11 g/mol. Its IUPAC name is 4-[6-[2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;hydrochloride.

Molecular Properties

Compound Name4-[6-[2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;hydrochloride
PubChem CID137359551
Molecular FormulaC27H35ClFN3O6S
Molecular Weight584.11 g/mol
Exact Mass583.19
IUPAC Name4-[6-[2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;hydrochloride
SMILESCOC(C)(C)CNCc1ccc(-c2ccc3c(=O)n(CCC(C)(C(=O)NO)S(C)(=O)=O)ccc3c2)c(F)c1.Cl
InChIInChI=1S/C27H34FN3O6S.ClH/c1-26(2,37-4)17-29-16-18-6-8-21(23(28)14-18)19-7-9-22-20(15-19)10-12-31(24(22)32)13-11-27(3,25(33)30-34)38(5,35)36;/h6-10,12,14-15,29,34H,11,13,16-17H2,1-5H3,(H,30,33);1H
InChIKeyTXCVQPRLCDZIFE-UHFFFAOYSA-N
XLogP3.44
TPSA126.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.11
LogP ≤ 53.44
H-Bond Donors ≤ 53
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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Related Compounds

(2R)-4-[6-(2-fluoro-4-methoxyphenyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129217838
(2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129217781
(2R)-N-hydroxy-4-[6-[4-(2-hydroxyethyl)phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 129217598
N-hydroxy-4-[6-[4-(2-hydroxyethyl)phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 129239194
[[(2R)-4-[6-[2-fluoro-4-[[3-methoxypropyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium
CID 163752834
N-hydroxy-4-[6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide;hydrochloride
CID 137360017
(2R)-4-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
CID 161050475
4-[4-(2-fluoro-4-methylphenyl)-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 123963957
4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 155129137
4-[6-[2-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 137359843
3-fluoro-4-[2-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]-1-oxoisoquinolin-6-yl]benzonitrile
CID 159587946
2-[4-[2-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-1-oxoisoquinolin-6-yl]phenyl]ethyl 2-(dimethylamino)acetate;2,2,2-trifluoroacetic acid
CID 137359911

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;hydrochloride?
The IUPAC name of 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) is 4-[6-[2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;hydrochloride.
What is the SMILES notation for 4-[6-[2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;hydrochloride?
The canonical SMILES for 4-[6-[2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;hydrochloride is COC(C)(C)CNCc1ccc(-c2ccc3c(=O)n(CCC(C)(C(=O)NO)S(C)(=O)=O)ccc3c2)c(F)c1.Cl.
What is the InChIKey of 4-[6-[2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;hydrochloride?
The InChIKey is TXCVQPRLCDZIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O6S.ClH/c1-26(2,37-4)17-29-16-18-6-8-21(23(28)14-18)19-7-9-22-20(15-19)10-12-31(24(22)32)13-11-27(3,25(33)30-34)38(5,35)36;/h6-10,12,14-15,29,34H,11,13,16-17H2,1-5H3,(H,30,33);1H.
What are the key properties of 4-[6-[2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;hydrochloride?
4-[6-[2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;hydrochloride has a molecular weight of 584.11 g/mol, XLogP of 3.44, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;hydrochloride is sourced from PubChem (CID 137359551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).