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

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

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Related Compounds

CID 44370125
CID 44370125
CID 44398326
CID 44398326
CID 45263853
CID 45263853
CID 126718891
CID 126718891
CID 126718623
CID 126718623
CID 126718770
CID 126718770
CID 172451863
CID 172451863
CID 165394159
CID 165394159
CID 165394210
CID 165394210
CID 165394236
CID 165394236
CID 165394262
CID 165394262
CID 165394350
CID 165394350

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).