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

C22H18FN3O5 — CID 134333813

IUPAC4-[[3-(ethylcarbamoyl)-5-fluoro-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide
SMILESCCNC(=O)c1coc2cc(Oc3ccnc4cc(OC)c(C(N)=O)cc34)c(F)cc12
InChIInChI=1S/C22H18FN3O5/c1-3-25-22(28)14-10-30-19-9-20(15(23)7-11(14)19)31-17-4-5-26-16-8-18(29-2)13(21(24)27)6-12(16)17/h4-10H,3H2,1-2H3,(H2,24,27)(H,25,28)
InChIKeyXUKPXDJAKCVNCP-UHFFFAOYSA-N
MW423.40 g/mol
LogP3.77
Rot. Bonds6

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

4-[[3-(ethylcarbamoyl)-5-fluoro-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 134333813) has the molecular formula C22H18FN3O5 and a molecular weight of 423.40 g/mol. Its IUPAC name is 4-[[3-(ethylcarbamoyl)-5-fluoro-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[[3-(ethylcarbamoyl)-5-fluoro-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide
PubChem CID134333813
Molecular FormulaC22H18FN3O5
Molecular Weight423.40 g/mol
Exact Mass423.12
IUPAC Name4-[[3-(ethylcarbamoyl)-5-fluoro-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide
SMILESCCNC(=O)c1coc2cc(Oc3ccnc4cc(OC)c(C(N)=O)cc34)c(F)cc12
InChIInChI=1S/C22H18FN3O5/c1-3-25-22(28)14-10-30-19-9-20(15(23)7-11(14)19)31-17-4-5-26-16-8-18(29-2)13(21(24)27)6-12(16)17/h4-10H,3H2,1-2H3,(H2,24,27)(H,25,28)
InChIKeyXUKPXDJAKCVNCP-UHFFFAOYSA-N
XLogP3.77
TPSA116.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(ethylcarbamoyl)-5-fluoro-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[[3-(ethylcarbamoyl)-5-fluoro-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide (CID 134333813) is 4-[[3-(ethylcarbamoyl)-5-fluoro-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[[3-(ethylcarbamoyl)-5-fluoro-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[[3-(ethylcarbamoyl)-5-fluoro-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide is CCNC(=O)c1coc2cc(Oc3ccnc4cc(OC)c(C(N)=O)cc34)c(F)cc12.
What is the InChIKey of 4-[[3-(ethylcarbamoyl)-5-fluoro-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is XUKPXDJAKCVNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O5/c1-3-25-22(28)14-10-30-19-9-20(15(23)7-11(14)19)31-17-4-5-26-16-8-18(29-2)13(21(24)27)6-12(16)17/h4-10H,3H2,1-2H3,(H2,24,27)(H,25,28).
What are the key properties of 4-[[3-(ethylcarbamoyl)-5-fluoro-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide?
4-[[3-(ethylcarbamoyl)-5-fluoro-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 423.40 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(ethylcarbamoyl)-5-fluoro-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 134333813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).