4-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one

C24H22F2N2O4 — CID 171059220

IUPAC4-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc2cc3c(c(-c4ccc(N5CCC(F)(F)CC5)nc4)c2cc1OC)C(=O)OC3
InChIInChI=1S/C24H22F2N2O4/c1-30-18-10-15-9-16-13-32-23(29)22(16)21(17(15)11-19(18)31-2)14-3-4-20(27-12-14)28-7-5-24(25,26)6-8-28/h3-4,9-12H,5-8,13H2,1-2H3
InChIKeyZKQGSDPEFUPXRK-UHFFFAOYSA-N
MW440.45 g/mol
LogP4.82
Rot. Bonds4

About 4-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one

4-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one (PubChem CID 171059220) has the molecular formula C24H22F2N2O4 and a molecular weight of 440.45 g/mol. Its IUPAC name is 4-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name4-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
PubChem CID171059220
Molecular FormulaC24H22F2N2O4
Molecular Weight440.45 g/mol
Exact Mass440.15
IUPAC Name4-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc2cc3c(c(-c4ccc(N5CCC(F)(F)CC5)nc4)c2cc1OC)C(=O)OC3
InChIInChI=1S/C24H22F2N2O4/c1-30-18-10-15-9-16-13-32-23(29)22(16)21(17(15)11-19(18)31-2)14-3-4-20(27-12-14)28-7-5-24(25,26)6-8-28/h3-4,9-12H,5-8,13H2,1-2H3
InChIKeyZKQGSDPEFUPXRK-UHFFFAOYSA-N
XLogP4.82
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of 4-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one (CID 171059220) is 4-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for 4-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for 4-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one is COc1cc2cc3c(c(-c4ccc(N5CCC(F)(F)CC5)nc4)c2cc1OC)C(=O)OC3.
What is the InChIKey of 4-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is ZKQGSDPEFUPXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O4/c1-30-18-10-15-9-16-13-32-23(29)22(16)21(17(15)11-19(18)31-2)14-3-4-20(27-12-14)28-7-5-24(25,26)6-8-28/h3-4,9-12H,5-8,13H2,1-2H3.
What are the key properties of 4-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
4-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 440.45 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 171059220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).