4-[[3-(3-fluoropyrrolidine-1-carbonyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide

C24H20FN3O5 — CID 134333896

IUPAC4-[[3-(3-fluoropyrrolidine-1-carbonyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc4c(C(=O)N5CCC(F)C5)coc4c3)c2cc1C(N)=O
InChIInChI=1S/C24H20FN3O5/c1-31-21-10-19-16(9-17(21)23(26)29)20(4-6-27-19)33-14-2-3-15-18(12-32-22(15)8-14)24(30)28-7-5-13(25)11-28/h2-4,6,8-10,12-13H,5,7,11H2,1H3,(H2,26,29)
InChIKeyKNMBMCHBZVPZKW-UHFFFAOYSA-N
MW449.44 g/mol
LogP4.06
Rot. Bonds5

About 4-[[3-(3-fluoropyrrolidine-1-carbonyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide

4-[[3-(3-fluoropyrrolidine-1-carbonyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 134333896) has the molecular formula C24H20FN3O5 and a molecular weight of 449.44 g/mol. Its IUPAC name is 4-[[3-(3-fluoropyrrolidine-1-carbonyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[[3-(3-fluoropyrrolidine-1-carbonyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide
PubChem CID134333896
Molecular FormulaC24H20FN3O5
Molecular Weight449.44 g/mol
Exact Mass449.14
IUPAC Name4-[[3-(3-fluoropyrrolidine-1-carbonyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc4c(C(=O)N5CCC(F)C5)coc4c3)c2cc1C(N)=O
InChIInChI=1S/C24H20FN3O5/c1-31-21-10-19-16(9-17(21)23(26)29)20(4-6-27-19)33-14-2-3-15-18(12-32-22(15)8-14)24(30)28-7-5-13(25)11-28/h2-4,6,8-10,12-13H,5,7,11H2,1H3,(H2,26,29)
InChIKeyKNMBMCHBZVPZKW-UHFFFAOYSA-N
XLogP4.06
TPSA107.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-fluoropyrrolidine-1-carbonyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[[3-(3-fluoropyrrolidine-1-carbonyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide (CID 134333896) is 4-[[3-(3-fluoropyrrolidine-1-carbonyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[[3-(3-fluoropyrrolidine-1-carbonyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[[3-(3-fluoropyrrolidine-1-carbonyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc4c(C(=O)N5CCC(F)C5)coc4c3)c2cc1C(N)=O.
What is the InChIKey of 4-[[3-(3-fluoropyrrolidine-1-carbonyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is KNMBMCHBZVPZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O5/c1-31-21-10-19-16(9-17(21)23(26)29)20(4-6-27-19)33-14-2-3-15-18(12-32-22(15)8-14)24(30)28-7-5-13(25)11-28/h2-4,6,8-10,12-13H,5,7,11H2,1H3,(H2,26,29).
What are the key properties of 4-[[3-(3-fluoropyrrolidine-1-carbonyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide?
4-[[3-(3-fluoropyrrolidine-1-carbonyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 449.44 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-fluoropyrrolidine-1-carbonyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 134333896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).