2-[(2,4-difluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide

C17H12F2N2O3 — CID 87413145

IUPAC2-[(2,4-difluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide
SMILESO=C(NO)c1ccc2ccn(Cc3ccc(F)cc3F)c(=O)c2c1
InChIInChI=1S/C17H12F2N2O3/c18-13-4-3-12(15(19)8-13)9-21-6-5-10-1-2-11(16(22)20-24)7-14(10)17(21)23/h1-8,24H,9H2,(H,20,22)
InChIKeyFJIDREOYQHDKBP-UHFFFAOYSA-N
MW330.29 g/mol
LogP2.45
Rot. Bonds3

About 2-[(2,4-difluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide

2-[(2,4-difluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide (PubChem CID 87413145) has the molecular formula C17H12F2N2O3 and a molecular weight of 330.29 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide
PubChem CID87413145
Molecular FormulaC17H12F2N2O3
Molecular Weight330.29 g/mol
Exact Mass330.08
IUPAC Name2-[(2,4-difluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide
SMILESO=C(NO)c1ccc2ccn(Cc3ccc(F)cc3F)c(=O)c2c1
InChIInChI=1S/C17H12F2N2O3/c18-13-4-3-12(15(19)8-13)9-21-6-5-10-1-2-11(16(22)20-24)7-14(10)17(21)23/h1-8,24H,9H2,(H,20,22)
InChIKeyFJIDREOYQHDKBP-UHFFFAOYSA-N
XLogP2.45
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[(2,4-difluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide?
The IUPAC name of 2-[(2,4-difluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide (CID 87413145) is 2-[(2,4-difluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide?
The canonical SMILES for 2-[(2,4-difluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide is O=C(NO)c1ccc2ccn(Cc3ccc(F)cc3F)c(=O)c2c1.
What is the InChIKey of 2-[(2,4-difluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide?
The InChIKey is FJIDREOYQHDKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O3/c18-13-4-3-12(15(19)8-13)9-21-6-5-10-1-2-11(16(22)20-24)7-14(10)17(21)23/h1-8,24H,9H2,(H,20,22).
What are the key properties of 2-[(2,4-difluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide?
2-[(2,4-difluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide has a molecular weight of 330.29 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide is sourced from PubChem (CID 87413145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).