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

C24H28FN3O5S — CID 129217548

IUPAC(2R)-4-[6-[4-[(dimethylamino)methyl]phenyl]-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCN(C)Cc1ccc(-c2ccc3c(=O)n(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc(F)c3c2)cc1
InChIInChI=1S/C24H28FN3O5S/c1-24(23(30)26-31,34(4,32)33)11-12-28-15-21(25)20-13-18(9-10-19(20)22(28)29)17-7-5-16(6-8-17)14-27(2)3/h5-10,13,15,31H,11-12,14H2,1-4H3,(H,26,30)/t24-/m1/s1
InChIKeyYHGFTADGQPWSHG-XMMPIXPASA-N
MW489.57 g/mol
LogP2.57
Rot. Bonds8

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

(2R)-4-[6-[4-[(dimethylamino)methyl]phenyl]-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 129217548) has the molecular formula C24H28FN3O5S and a molecular weight of 489.57 g/mol. Its IUPAC name is (2R)-4-[6-[4-[(dimethylamino)methyl]phenyl]-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2R)-4-[6-[4-[(dimethylamino)methyl]phenyl]-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID129217548
Molecular FormulaC24H28FN3O5S
Molecular Weight489.57 g/mol
Exact Mass489.17
IUPAC Name(2R)-4-[6-[4-[(dimethylamino)methyl]phenyl]-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCN(C)Cc1ccc(-c2ccc3c(=O)n(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc(F)c3c2)cc1
InChIInChI=1S/C24H28FN3O5S/c1-24(23(30)26-31,34(4,32)33)11-12-28-15-21(25)20-13-18(9-10-19(20)22(28)29)17-7-5-16(6-8-17)14-27(2)3/h5-10,13,15,31H,11-12,14H2,1-4H3,(H,26,30)/t24-/m1/s1
InChIKeyYHGFTADGQPWSHG-XMMPIXPASA-N
XLogP2.57
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 52.57
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-[4-[(dimethylamino)methyl]phenyl]-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of (2R)-4-[6-[4-[(dimethylamino)methyl]phenyl]-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 129217548) is (2R)-4-[6-[4-[(dimethylamino)methyl]phenyl]-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for (2R)-4-[6-[4-[(dimethylamino)methyl]phenyl]-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for (2R)-4-[6-[4-[(dimethylamino)methyl]phenyl]-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is CN(C)Cc1ccc(-c2ccc3c(=O)n(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc(F)c3c2)cc1.
What is the InChIKey of (2R)-4-[6-[4-[(dimethylamino)methyl]phenyl]-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is YHGFTADGQPWSHG-XMMPIXPASA-N. The full InChI is InChI=1S/C24H28FN3O5S/c1-24(23(30)26-31,34(4,32)33)11-12-28-15-21(25)20-13-18(9-10-19(20)22(28)29)17-7-5-16(6-8-17)14-27(2)3/h5-10,13,15,31H,11-12,14H2,1-4H3,(H,26,30)/t24-/m1/s1.
What are the key properties of (2R)-4-[6-[4-[(dimethylamino)methyl]phenyl]-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
(2R)-4-[6-[4-[(dimethylamino)methyl]phenyl]-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 489.57 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-[4-[(dimethylamino)methyl]phenyl]-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 129217548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).