2-fluoro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide

C16H9FN2O4 — CID 58662492

IUPAC2-fluoro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide
SMILESO=C1NC(=O)c2ccc(NC(=O)c3ccccc3F)cc2C1=O
InChIInChI=1S/C16H9FN2O4/c17-12-4-2-1-3-10(12)15(22)18-8-5-6-9-11(7-8)13(20)16(23)19-14(9)21/h1-7H,(H,18,22)(H,19,21,23)
InChIKeyLPPYGCDPDAEBOE-UHFFFAOYSA-N
MW312.26 g/mol
LogP1.53
Rot. Bonds2

About 2-fluoro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide

2-fluoro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide (PubChem CID 58662492) has the molecular formula C16H9FN2O4 and a molecular weight of 312.26 g/mol. Its IUPAC name is 2-fluoro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide
PubChem CID58662492
Molecular FormulaC16H9FN2O4
Molecular Weight312.26 g/mol
Exact Mass312.05
IUPAC Name2-fluoro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide
SMILESO=C1NC(=O)c2ccc(NC(=O)c3ccccc3F)cc2C1=O
InChIInChI=1S/C16H9FN2O4/c17-12-4-2-1-3-10(12)15(22)18-8-5-6-9-11(7-8)13(20)16(23)19-14(9)21/h1-7H,(H,18,22)(H,19,21,23)
InChIKeyLPPYGCDPDAEBOE-UHFFFAOYSA-N
XLogP1.53
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-(1,3,4-trioxoisoquinolin-7-yl)benzamide
CID 58662508
N-(9,10-dioxophenanthren-3-yl)-2-fluorobenzamide
CID 10783699
4-fluoro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide
CID 58662519
4-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide
CID 58662497
2-[(4-chlorophenyl)sulfonylamino]-N-(1,3-dioxoisoindol-5-yl)benzamide
CID 44898443
2-bromo-N-(1,3-dioxoisoindol-5-yl)pyridine-3-carboxamide
CID 103753980
N-(4-bromo-3-fluorophenyl)-2-fluorobenzamide
CID 65436517
2-fluoro-N-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]benzamide
CID 2232250
2-fluoro-N-(1H-indazol-5-yl)benzamide
CID 5078247
N-(3H-benzimidazol-5-yl)-2-fluorobenzamide
CID 110724315
5-bromo-N-(1,3-dioxoisoindol-5-yl)-2-methoxybenzamide
CID 9325662
2-fluoro-N-(3-hydroxy-4-methylphenyl)benzamide
CID 5163915

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide?
The IUPAC name of 2-fluoro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide (CID 58662492) is 2-fluoro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide.
What is the SMILES notation for 2-fluoro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide?
The canonical SMILES for 2-fluoro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide is O=C1NC(=O)c2ccc(NC(=O)c3ccccc3F)cc2C1=O.
What is the InChIKey of 2-fluoro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide?
The InChIKey is LPPYGCDPDAEBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN2O4/c17-12-4-2-1-3-10(12)15(22)18-8-5-6-9-11(7-8)13(20)16(23)19-14(9)21/h1-7H,(H,18,22)(H,19,21,23).
What are the key properties of 2-fluoro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide?
2-fluoro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide has a molecular weight of 312.26 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide is sourced from PubChem (CID 58662492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).