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

C23H17F2N3O5 — CID 134333895

IUPAC4-[[3-(3,3-difluoroazetidine-1-carbonyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc4c(C(=O)N5CC(F)(F)C5)coc4c3)c2cc1C(N)=O
InChIInChI=1S/C23H17F2N3O5/c1-31-19-8-17-14(7-15(19)21(26)29)18(4-5-27-17)33-12-2-3-13-16(9-32-20(13)6-12)22(30)28-10-23(24,25)11-28/h2-9H,10-11H2,1H3,(H2,26,29)
InChIKeyJWBYITVHMBQZPK-UHFFFAOYSA-N
MW453.40 g/mol
LogP3.97
Rot. Bonds5

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

4-[[3-(3,3-difluoroazetidine-1-carbonyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 134333895) has the molecular formula C23H17F2N3O5 and a molecular weight of 453.40 g/mol. Its IUPAC name is 4-[[3-(3,3-difluoroazetidine-1-carbonyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[[3-(3,3-difluoroazetidine-1-carbonyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide
PubChem CID134333895
Molecular FormulaC23H17F2N3O5
Molecular Weight453.40 g/mol
Exact Mass453.11
IUPAC Name4-[[3-(3,3-difluoroazetidine-1-carbonyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc4c(C(=O)N5CC(F)(F)C5)coc4c3)c2cc1C(N)=O
InChIInChI=1S/C23H17F2N3O5/c1-31-19-8-17-14(7-15(19)21(26)29)18(4-5-27-17)33-12-2-3-13-16(9-32-20(13)6-12)22(30)28-10-23(24,25)11-28/h2-9H,10-11H2,1H3,(H2,26,29)
InChIKeyJWBYITVHMBQZPK-UHFFFAOYSA-N
XLogP3.97
TPSA107.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,3-difluoroazetidine-1-carbonyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[[3-(3,3-difluoroazetidine-1-carbonyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide (CID 134333895) is 4-[[3-(3,3-difluoroazetidine-1-carbonyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[[3-(3,3-difluoroazetidine-1-carbonyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[[3-(3,3-difluoroazetidine-1-carbonyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc4c(C(=O)N5CC(F)(F)C5)coc4c3)c2cc1C(N)=O.
What is the InChIKey of 4-[[3-(3,3-difluoroazetidine-1-carbonyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is JWBYITVHMBQZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O5/c1-31-19-8-17-14(7-15(19)21(26)29)18(4-5-27-17)33-12-2-3-13-16(9-32-20(13)6-12)22(30)28-10-23(24,25)11-28/h2-9H,10-11H2,1H3,(H2,26,29).
What are the key properties of 4-[[3-(3,3-difluoroazetidine-1-carbonyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide?
4-[[3-(3,3-difluoroazetidine-1-carbonyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 453.40 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,3-difluoroazetidine-1-carbonyl)-1-benzofuran-6-yl]oxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 134333895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).