6-(3-methoxy-2-methylphenyl)-2-pyridin-2-ylphthalazin-1-one

C21H17N3O2 — CID 166126366

IUPAC6-(3-methoxy-2-methylphenyl)-2-pyridin-2-ylphthalazin-1-one
SMILESCOc1cccc(-c2ccc3c(=O)n(-c4ccccn4)ncc3c2)c1C
InChIInChI=1S/C21H17N3O2/c1-14-17(6-5-7-19(14)26-2)15-9-10-18-16(12-15)13-23-24(21(18)25)20-8-3-4-11-22-20/h3-13H,1-2H3
InChIKeyWMZJNGBZEFJDFD-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.76
Rot. Bonds3

About 6-(3-methoxy-2-methylphenyl)-2-pyridin-2-ylphthalazin-1-one

6-(3-methoxy-2-methylphenyl)-2-pyridin-2-ylphthalazin-1-one (PubChem CID 166126366) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 6-(3-methoxy-2-methylphenyl)-2-pyridin-2-ylphthalazin-1-one.

Molecular Properties

Compound Name6-(3-methoxy-2-methylphenyl)-2-pyridin-2-ylphthalazin-1-one
PubChem CID166126366
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name6-(3-methoxy-2-methylphenyl)-2-pyridin-2-ylphthalazin-1-one
SMILESCOc1cccc(-c2ccc3c(=O)n(-c4ccccn4)ncc3c2)c1C
InChIInChI=1S/C21H17N3O2/c1-14-17(6-5-7-19(14)26-2)15-9-10-18-16(12-15)13-23-24(21(18)25)20-8-3-4-11-22-20/h3-13H,1-2H3
InChIKeyWMZJNGBZEFJDFD-UHFFFAOYSA-N
XLogP3.76
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxy-2-methylphenyl)-2-pyridin-2-ylphthalazin-1-one?
The IUPAC name of 6-(3-methoxy-2-methylphenyl)-2-pyridin-2-ylphthalazin-1-one (CID 166126366) is 6-(3-methoxy-2-methylphenyl)-2-pyridin-2-ylphthalazin-1-one.
What is the SMILES notation for 6-(3-methoxy-2-methylphenyl)-2-pyridin-2-ylphthalazin-1-one?
The canonical SMILES for 6-(3-methoxy-2-methylphenyl)-2-pyridin-2-ylphthalazin-1-one is COc1cccc(-c2ccc3c(=O)n(-c4ccccn4)ncc3c2)c1C.
What is the InChIKey of 6-(3-methoxy-2-methylphenyl)-2-pyridin-2-ylphthalazin-1-one?
The InChIKey is WMZJNGBZEFJDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c1-14-17(6-5-7-19(14)26-2)15-9-10-18-16(12-15)13-23-24(21(18)25)20-8-3-4-11-22-20/h3-13H,1-2H3.
What are the key properties of 6-(3-methoxy-2-methylphenyl)-2-pyridin-2-ylphthalazin-1-one?
6-(3-methoxy-2-methylphenyl)-2-pyridin-2-ylphthalazin-1-one has a molecular weight of 343.39 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxy-2-methylphenyl)-2-pyridin-2-ylphthalazin-1-one is sourced from PubChem (CID 166126366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).