(2R)-4-(4-fluoro-1-oxo-6-phenylisoquinolin-2-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

C21H21FN2O5S — CID 129217685

IUPAC(2R)-4-(4-fluoro-1-oxo-6-phenylisoquinolin-2-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESC[C@@](CCn1cc(F)c2cc(-c3ccccc3)ccc2c1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C21H21FN2O5S/c1-21(20(26)23-27,30(2,28)29)10-11-24-13-18(22)17-12-15(8-9-16(17)19(24)25)14-6-4-3-5-7-14/h3-9,12-13,27H,10-11H2,1-2H3,(H,23,26)/t21-/m1/s1
InChIKeyGCJYKOPXCGPQSM-OAQYLSRUSA-N
MW432.47 g/mol
LogP2.51
Rot. Bonds6

About (2R)-4-(4-fluoro-1-oxo-6-phenylisoquinolin-2-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

(2R)-4-(4-fluoro-1-oxo-6-phenylisoquinolin-2-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 129217685) has the molecular formula C21H21FN2O5S and a molecular weight of 432.47 g/mol. Its IUPAC name is (2R)-4-(4-fluoro-1-oxo-6-phenylisoquinolin-2-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2R)-4-(4-fluoro-1-oxo-6-phenylisoquinolin-2-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID129217685
Molecular FormulaC21H21FN2O5S
Molecular Weight432.47 g/mol
Exact Mass432.12
IUPAC Name(2R)-4-(4-fluoro-1-oxo-6-phenylisoquinolin-2-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESC[C@@](CCn1cc(F)c2cc(-c3ccccc3)ccc2c1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C21H21FN2O5S/c1-21(20(26)23-27,30(2,28)29)10-11-24-13-18(22)17-12-15(8-9-16(17)19(24)25)14-6-4-3-5-7-14/h3-9,12-13,27H,10-11H2,1-2H3,(H,23,26)/t21-/m1/s1
InChIKeyGCJYKOPXCGPQSM-OAQYLSRUSA-N
XLogP2.51
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-4-(4-fluoro-1-oxo-6-phenylisoquinolin-2-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-[4-fluoro-6-(4-methoxyphenyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 158571263
(2R)-4-(3-fluoro-2-oxo-4-phenyl-1-pyridinyl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 57326693
(2R)-N-hydroxy-2-methyl-4-[7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-2-methylsulfonylbutanamide
CID 129217577
4-[4-(3,4-difluorophenyl)-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90116024
4-[4-(4-bromo-3-fluorophenyl)-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90116031
4-[4-(3-fluorophenyl)-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 76511440
(2R)-4-[5-fluoro-4-(4-fluoro-3-methylphenyl)-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 88880234
N-hydroxy-4-[6-[4-(2-hydroxyethyl)phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 129239194
(2R)-N-hydroxy-4-[6-[4-(2-hydroxyethyl)phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 129217598
(2R)-4-[4-fluoro-6-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
CID 161050475
(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-(6-oxo-4-phenylpyridazin-1-yl)butanamide
CID 57326697
(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-(4-naphthalen-2-yl-2-oxo-1-pyridinyl)butanamide
CID 57325770

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-fluoro-1-oxo-6-phenylisoquinolin-2-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of (2R)-4-(4-fluoro-1-oxo-6-phenylisoquinolin-2-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 129217685) is (2R)-4-(4-fluoro-1-oxo-6-phenylisoquinolin-2-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for (2R)-4-(4-fluoro-1-oxo-6-phenylisoquinolin-2-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for (2R)-4-(4-fluoro-1-oxo-6-phenylisoquinolin-2-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is C[C@@](CCn1cc(F)c2cc(-c3ccccc3)ccc2c1=O)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of (2R)-4-(4-fluoro-1-oxo-6-phenylisoquinolin-2-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is GCJYKOPXCGPQSM-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H21FN2O5S/c1-21(20(26)23-27,30(2,28)29)10-11-24-13-18(22)17-12-15(8-9-16(17)19(24)25)14-6-4-3-5-7-14/h3-9,12-13,27H,10-11H2,1-2H3,(H,23,26)/t21-/m1/s1.
What are the key properties of (2R)-4-(4-fluoro-1-oxo-6-phenylisoquinolin-2-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
(2R)-4-(4-fluoro-1-oxo-6-phenylisoquinolin-2-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 432.47 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-fluoro-1-oxo-6-phenylisoquinolin-2-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 129217685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).