4-[[5-fluoro-3-(trihydroxymethylcarbamoyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide

C21H16FN3O8 — CID 134334013

IUPAC4-[[5-fluoro-3-(trihydroxymethylcarbamoyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3cc4occ(C(=O)NC(O)(O)O)c4cc3F)c2cc1C(N)=O
InChIInChI=1S/C21H16FN3O8/c1-31-16-6-14-10(4-11(16)19(23)26)15(2-3-24-14)33-18-7-17-9(5-13(18)22)12(8-32-17)20(27)25-21(28,29)30/h2-8,28-30H,1H3,(H2,23,26)(H,25,27)
InChIKeyIRNRUBSXNYJZKJ-UHFFFAOYSA-N
MW457.37 g/mol
LogP1.34
Rot. Bonds6

About 4-[[5-fluoro-3-(trihydroxymethylcarbamoyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide

4-[[5-fluoro-3-(trihydroxymethylcarbamoyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 134334013) has the molecular formula C21H16FN3O8 and a molecular weight of 457.37 g/mol. Its IUPAC name is 4-[[5-fluoro-3-(trihydroxymethylcarbamoyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[[5-fluoro-3-(trihydroxymethylcarbamoyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide
PubChem CID134334013
Molecular FormulaC21H16FN3O8
Molecular Weight457.37 g/mol
Exact Mass457.09
IUPAC Name4-[[5-fluoro-3-(trihydroxymethylcarbamoyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3cc4occ(C(=O)NC(O)(O)O)c4cc3F)c2cc1C(N)=O
InChIInChI=1S/C21H16FN3O8/c1-31-16-6-14-10(4-11(16)19(23)26)15(2-3-24-14)33-18-7-17-9(5-13(18)22)12(8-32-17)20(27)25-21(28,29)30/h2-8,28-30H,1H3,(H2,23,26)(H,25,27)
InChIKeyIRNRUBSXNYJZKJ-UHFFFAOYSA-N
XLogP1.34
TPSA177.37 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 51.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-3-(trihydroxymethylcarbamoyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[[5-fluoro-3-(trihydroxymethylcarbamoyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide (CID 134334013) is 4-[[5-fluoro-3-(trihydroxymethylcarbamoyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[[5-fluoro-3-(trihydroxymethylcarbamoyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[[5-fluoro-3-(trihydroxymethylcarbamoyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3cc4occ(C(=O)NC(O)(O)O)c4cc3F)c2cc1C(N)=O.
What is the InChIKey of 4-[[5-fluoro-3-(trihydroxymethylcarbamoyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is IRNRUBSXNYJZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O8/c1-31-16-6-14-10(4-11(16)19(23)26)15(2-3-24-14)33-18-7-17-9(5-13(18)22)12(8-32-17)20(27)25-21(28,29)30/h2-8,28-30H,1H3,(H2,23,26)(H,25,27).
What are the key properties of 4-[[5-fluoro-3-(trihydroxymethylcarbamoyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide?
4-[[5-fluoro-3-(trihydroxymethylcarbamoyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 457.37 g/mol, XLogP of 1.34, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-3-(trihydroxymethylcarbamoyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 134334013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).