5,6,7-trifluoro-N-hydroxyisoquinoline-1-carboxamide

C10H5F3N2O2 — CID 82574360

IUPAC5,6,7-trifluoro-N-hydroxyisoquinoline-1-carboxamide
SMILESO=C(NO)c1nccc2c(F)c(F)c(F)cc12
InChIInChI=1S/C10H5F3N2O2/c11-6-3-5-4(7(12)8(6)13)1-2-14-9(5)10(16)15-17/h1-3,17H,(H,15,16)
InChIKeyJVGWVBUIRPLWSX-UHFFFAOYSA-N
MW242.16 g/mol
LogP1.77
Rot. Bonds1

About 5,6,7-trifluoro-N-hydroxyisoquinoline-1-carboxamide

5,6,7-trifluoro-N-hydroxyisoquinoline-1-carboxamide (PubChem CID 82574360) has the molecular formula C10H5F3N2O2 and a molecular weight of 242.16 g/mol. Its IUPAC name is 5,6,7-trifluoro-N-hydroxyisoquinoline-1-carboxamide.

Molecular Properties

Compound Name5,6,7-trifluoro-N-hydroxyisoquinoline-1-carboxamide
PubChem CID82574360
Molecular FormulaC10H5F3N2O2
Molecular Weight242.16 g/mol
Exact Mass242.03
IUPAC Name5,6,7-trifluoro-N-hydroxyisoquinoline-1-carboxamide
SMILESO=C(NO)c1nccc2c(F)c(F)c(F)cc12
InChIInChI=1S/C10H5F3N2O2/c11-6-3-5-4(7(12)8(6)13)1-2-14-9(5)10(16)15-17/h1-3,17H,(H,15,16)
InChIKeyJVGWVBUIRPLWSX-UHFFFAOYSA-N
XLogP1.77
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.16
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5,6,7-trifluoroisoquinolin-1-yl)ethanone
CID 82576140
N'-(5,6,7-trifluoroisoquinolin-1-yl)ethane-1,2-diamine
CID 82571180
N-hydroxy-7-methylisoquinoline-1-carboxamide
CID 82574344
N'-(5,6,7-trifluoroisoquinolin-1-yl)propane-1,3-diamine
CID 82571181
5-amino-N,7-dimethylisoquinoline-1-carboxamide
CID 82571826
5-amino-7-fluoro-N-(3-hydroxypropyl)isoquinoline-1-carboxamide
CID 82571860
3-[(2,4-difluorophenyl)methyl]-N-hydroxyimidazo[4,5-c]pyridine-4-carboxamide
CID 87747601
methyl 3-fluoro-4-methylpyridine-2-carboxylate
CID 130618402
N-[2-(dimethylamino)ethyl]-8,9-difluoro-5,6-dimethylpyrido[4,3-b]carbazole-1-carboxamide
CID 162755139
2-[(7-fluoroisoquinoline-1-carbonyl)amino]acetic acid
CID 82571590
N-(2,6-difluorophenyl)isoquinoline-1-carboxamide;hydrochloride
CID 162171577
methyl 8-amino-5-fluoroisoquinoline-1-carboxylate
CID 82572045

Frequently Asked Questions

What is the IUPAC name of 5,6,7-trifluoro-N-hydroxyisoquinoline-1-carboxamide?
The IUPAC name of 5,6,7-trifluoro-N-hydroxyisoquinoline-1-carboxamide (CID 82574360) is 5,6,7-trifluoro-N-hydroxyisoquinoline-1-carboxamide.
What is the SMILES notation for 5,6,7-trifluoro-N-hydroxyisoquinoline-1-carboxamide?
The canonical SMILES for 5,6,7-trifluoro-N-hydroxyisoquinoline-1-carboxamide is O=C(NO)c1nccc2c(F)c(F)c(F)cc12.
What is the InChIKey of 5,6,7-trifluoro-N-hydroxyisoquinoline-1-carboxamide?
The InChIKey is JVGWVBUIRPLWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2O2/c11-6-3-5-4(7(12)8(6)13)1-2-14-9(5)10(16)15-17/h1-3,17H,(H,15,16).
What are the key properties of 5,6,7-trifluoro-N-hydroxyisoquinoline-1-carboxamide?
5,6,7-trifluoro-N-hydroxyisoquinoline-1-carboxamide has a molecular weight of 242.16 g/mol, XLogP of 1.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trifluoro-N-hydroxyisoquinoline-1-carboxamide is sourced from PubChem (CID 82574360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).