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

C20H18N2O4 — CID 165394187

IUPAC6,7-dimethoxy-4-[6-(methylamino)-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one
SMILESCNc1ccc(-c2c3c(cc4cc(OC)c(OC)cc24)COC3=O)cn1
InChIInChI=1S/C20H18N2O4/c1-21-17-5-4-11(9-22-17)18-14-8-16(25-3)15(24-2)7-12(14)6-13-10-26-20(23)19(13)18/h4-9H,10H2,1-3H3,(H,21,22)
InChIKeyLGDMMCLIIKOBLB-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.63
Rot. Bonds4

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

6,7-dimethoxy-4-[6-(methylamino)-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one (PubChem CID 165394187) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 6,7-dimethoxy-4-[6-(methylamino)-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name6,7-dimethoxy-4-[6-(methylamino)-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one
PubChem CID165394187
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name6,7-dimethoxy-4-[6-(methylamino)-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one
SMILESCNc1ccc(-c2c3c(cc4cc(OC)c(OC)cc24)COC3=O)cn1
InChIInChI=1S/C20H18N2O4/c1-21-17-5-4-11(9-22-17)18-14-8-16(25-3)15(24-2)7-12(14)6-13-10-26-20(23)19(13)18/h4-9H,10H2,1-3H3,(H,21,22)
InChIKeyLGDMMCLIIKOBLB-UHFFFAOYSA-N
XLogP3.63
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-[6-(methylamino)-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of 6,7-dimethoxy-4-[6-(methylamino)-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one (CID 165394187) is 6,7-dimethoxy-4-[6-(methylamino)-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for 6,7-dimethoxy-4-[6-(methylamino)-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for 6,7-dimethoxy-4-[6-(methylamino)-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one is CNc1ccc(-c2c3c(cc4cc(OC)c(OC)cc24)COC3=O)cn1.
What is the InChIKey of 6,7-dimethoxy-4-[6-(methylamino)-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is LGDMMCLIIKOBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-21-17-5-4-11(9-22-17)18-14-8-16(25-3)15(24-2)7-12(14)6-13-10-26-20(23)19(13)18/h4-9H,10H2,1-3H3,(H,21,22).
What are the key properties of 6,7-dimethoxy-4-[6-(methylamino)-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one?
6,7-dimethoxy-4-[6-(methylamino)-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 350.37 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-[6-(methylamino)-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 165394187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).