N-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-2-pyridinyl]-N-methylacetamide

C22H20N2O5 — CID 165394309

IUPACN-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-2-pyridinyl]-N-methylacetamide
SMILESCOc1cc2cc3c(c(-c4ccc(N(C)C(C)=O)nc4)c2cc1OC)C(=O)OC3
InChIInChI=1S/C22H20N2O5/c1-12(25)24(2)19-6-5-13(10-23-19)20-16-9-18(28-4)17(27-3)8-14(16)7-15-11-29-22(26)21(15)20/h5-10H,11H2,1-4H3
InChIKeyNJWITOCQNCMXHL-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.57
Rot. Bonds4

About N-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-2-pyridinyl]-N-methylacetamide

N-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-2-pyridinyl]-N-methylacetamide (PubChem CID 165394309) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is N-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-2-pyridinyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-2-pyridinyl]-N-methylacetamide
PubChem CID165394309
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC NameN-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-2-pyridinyl]-N-methylacetamide
SMILESCOc1cc2cc3c(c(-c4ccc(N(C)C(C)=O)nc4)c2cc1OC)C(=O)OC3
InChIInChI=1S/C22H20N2O5/c1-12(25)24(2)19-6-5-13(10-23-19)20-16-9-18(28-4)17(27-3)8-14(16)7-15-11-29-22(26)21(15)20/h5-10H,11H2,1-4H3
InChIKeyNJWITOCQNCMXHL-UHFFFAOYSA-N
XLogP3.57
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-(diethylamino)-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
CID 165394194
6,7-dimethoxy-4-[6-[methyl(2-methylbutyl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one;hydrochloride
CID 171059228
6,7-dimethoxy-4-[6-[methyl-[(5-methylfuran-2-yl)methyl]amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one
CID 165394332
6,7-dimethoxy-4-[6-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one
CID 171059358
6,7-dimethoxy-4-[2-(N,3,4-trimethylanilino)pyrimidin-5-yl]-1H-benzo[f][2]benzofuran-3-one
CID 165394407
4-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
CID 165394183
4-[2-[bis(2-hydroxyethyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one;hydrochloride
CID 171059390
6,7-dimethoxy-4-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one
CID 165394405
4-[2-[butyl(methyl)amino]pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
CID 165394233
6,7-dimethoxy-4-quinolin-7-yl-1H-benzo[f][2]benzofuran-3-one
CID 171059418
6,7-dimethoxy-4-(2-morpholin-4-ylpyrimidin-5-yl)-1H-benzo[f][2]benzofuran-3-one
CID 165394276
4-[2-(dioctylamino)pyrimidin-5-yl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
CID 165394256

Frequently Asked Questions

What is the IUPAC name of N-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-2-pyridinyl]-N-methylacetamide?
The IUPAC name of N-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-2-pyridinyl]-N-methylacetamide (CID 165394309) is N-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-2-pyridinyl]-N-methylacetamide.
What is the SMILES notation for N-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-2-pyridinyl]-N-methylacetamide?
The canonical SMILES for N-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-2-pyridinyl]-N-methylacetamide is COc1cc2cc3c(c(-c4ccc(N(C)C(C)=O)nc4)c2cc1OC)C(=O)OC3.
What is the InChIKey of N-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-2-pyridinyl]-N-methylacetamide?
The InChIKey is NJWITOCQNCMXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-12(25)24(2)19-6-5-13(10-23-19)20-16-9-18(28-4)17(27-3)8-14(16)7-15-11-29-22(26)21(15)20/h5-10H,11H2,1-4H3.
What are the key properties of N-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-2-pyridinyl]-N-methylacetamide?
N-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-2-pyridinyl]-N-methylacetamide has a molecular weight of 392.41 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)-2-pyridinyl]-N-methylacetamide is sourced from PubChem (CID 165394309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).