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

C25H30FN3O6S — CID 129217658

IUPAC(2R)-4-[6-[2-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCN(CCO)Cc1ccc(-c2ccc3c(=O)n(CC[C@](C)(C(=O)NO)S(C)(=O)=O)ccc3c2)c(F)c1
InChIInChI=1S/C25H30FN3O6S/c1-25(24(32)27-33,36(3,34)35)9-11-29-10-8-19-15-18(5-7-21(19)23(29)31)20-6-4-17(14-22(20)26)16-28(2)12-13-30/h4-8,10,14-15,30,33H,9,11-13,16H2,1-3H3,(H,27,32)/t25-/m1/s1
InChIKeyJAEJWBKGNBJGJA-RUZDIDTESA-N
MW519.60 g/mol
LogP1.93
Rot. Bonds10

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

(2R)-4-[6-[2-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 129217658) has the molecular formula C25H30FN3O6S and a molecular weight of 519.60 g/mol. Its IUPAC name is (2R)-4-[6-[2-fluoro-4-[[2-hydroxyethyl(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-hydroxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID129217658
Molecular FormulaC25H30FN3O6S
Molecular Weight519.60 g/mol
Exact Mass519.18
IUPAC Name(2R)-4-[6-[2-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCN(CCO)Cc1ccc(-c2ccc3c(=O)n(CC[C@](C)(C(=O)NO)S(C)(=O)=O)ccc3c2)c(F)c1
InChIInChI=1S/C25H30FN3O6S/c1-25(24(32)27-33,36(3,34)35)9-11-29-10-8-19-15-18(5-7-21(19)23(29)31)20-6-4-17(14-22(20)26)16-28(2)12-13-30/h4-8,10,14-15,30,33H,9,11-13,16H2,1-3H3,(H,27,32)/t25-/m1/s1
InChIKeyJAEJWBKGNBJGJA-RUZDIDTESA-N
XLogP1.93
TPSA128.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 51.93
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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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-[2-fluoro-4-[[2-hydroxyethyl(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-hydroxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 129217658) is (2R)-4-[6-[2-fluoro-4-[[2-hydroxyethyl(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-hydroxyethyl(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-hydroxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is CN(CCO)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-hydroxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is JAEJWBKGNBJGJA-RUZDIDTESA-N. The full InChI is InChI=1S/C25H30FN3O6S/c1-25(24(32)27-33,36(3,34)35)9-11-29-10-8-19-15-18(5-7-21(19)23(29)31)20-6-4-17(14-22(20)26)16-28(2)12-13-30/h4-8,10,14-15,30,33H,9,11-13,16H2,1-3H3,(H,27,32)/t25-/m1/s1.
What are the key properties of (2R)-4-[6-[2-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
(2R)-4-[6-[2-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 519.60 g/mol, XLogP of 1.93, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-[2-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 129217658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).