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

C27H34FN3O6S — CID 129217553

IUPAC(2R)-4-[6-[2-fluoro-4-[(2-propan-2-yloxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCC(C)OCCNCc1ccc(-c2ccc3c(=O)n(CC[C@](C)(C(=O)NO)S(C)(=O)=O)ccc3c2)c(F)c1
InChIInChI=1S/C27H34FN3O6S/c1-18(2)37-14-11-29-17-19-5-7-22(24(28)15-19)20-6-8-23-21(16-20)9-12-31(25(23)32)13-10-27(3,26(33)30-34)38(4,35)36/h5-9,12,15-16,18,29,34H,10-11,13-14,17H2,1-4H3,(H,30,33)/t27-/m1/s1
InChIKeyLOMXLFFNAKXTRO-HHHXNRCGSA-N
MW547.65 g/mol
LogP3.02
Rot. Bonds12

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

(2R)-4-[6-[2-fluoro-4-[(2-propan-2-yloxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 129217553) has the molecular formula C27H34FN3O6S and a molecular weight of 547.65 g/mol. Its IUPAC name is (2R)-4-[6-[2-fluoro-4-[(2-propan-2-yloxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2R)-4-[6-[2-fluoro-4-[(2-propan-2-yloxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID129217553
Molecular FormulaC27H34FN3O6S
Molecular Weight547.65 g/mol
Exact Mass547.22
IUPAC Name(2R)-4-[6-[2-fluoro-4-[(2-propan-2-yloxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCC(C)OCCNCc1ccc(-c2ccc3c(=O)n(CC[C@](C)(C(=O)NO)S(C)(=O)=O)ccc3c2)c(F)c1
InChIInChI=1S/C27H34FN3O6S/c1-18(2)37-14-11-29-17-19-5-7-22(24(28)15-19)20-6-8-23-21(16-20)9-12-31(25(23)32)13-10-27(3,26(33)30-34)38(4,35)36/h5-9,12,15-16,18,29,34H,10-11,13-14,17H2,1-4H3,(H,30,33)/t27-/m1/s1
InChIKeyLOMXLFFNAKXTRO-HHHXNRCGSA-N
XLogP3.02
TPSA126.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.65
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-propan-2-yloxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of (2R)-4-[6-[2-fluoro-4-[(2-propan-2-yloxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 129217553) is (2R)-4-[6-[2-fluoro-4-[(2-propan-2-yloxyethylamino)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-propan-2-yloxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for (2R)-4-[6-[2-fluoro-4-[(2-propan-2-yloxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is CC(C)OCCNCc1ccc(-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-propan-2-yloxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is LOMXLFFNAKXTRO-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H34FN3O6S/c1-18(2)37-14-11-29-17-19-5-7-22(24(28)15-19)20-6-8-23-21(16-20)9-12-31(25(23)32)13-10-27(3,26(33)30-34)38(4,35)36/h5-9,12,15-16,18,29,34H,10-11,13-14,17H2,1-4H3,(H,30,33)/t27-/m1/s1.
What are the key properties of (2R)-4-[6-[2-fluoro-4-[(2-propan-2-yloxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
(2R)-4-[6-[2-fluoro-4-[(2-propan-2-yloxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 547.65 g/mol, XLogP of 3.02, 12 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-propan-2-yloxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 129217553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).