4-benzyl-6-pyridin-3-yl-2H-phthalazin-1-one

C20H15N3O — CID 54588295

IUPAC4-benzyl-6-pyridin-3-yl-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2ccccc2)c2cc(-c3cccnc3)ccc12
InChIInChI=1S/C20H15N3O/c24-20-17-9-8-15(16-7-4-10-21-13-16)12-18(17)19(22-23-20)11-14-5-2-1-3-6-14/h1-10,12-13H,11H2,(H,23,24)
InChIKeyKUESCWPDIBQBSC-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.58
Rot. Bonds3

About 4-benzyl-6-pyridin-3-yl-2H-phthalazin-1-one

4-benzyl-6-pyridin-3-yl-2H-phthalazin-1-one (PubChem CID 54588295) has the molecular formula C20H15N3O and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-benzyl-6-pyridin-3-yl-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-benzyl-6-pyridin-3-yl-2H-phthalazin-1-one
PubChem CID54588295
Molecular FormulaC20H15N3O
Molecular Weight313.36 g/mol
Exact Mass313.12
IUPAC Name4-benzyl-6-pyridin-3-yl-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2ccccc2)c2cc(-c3cccnc3)ccc12
InChIInChI=1S/C20H15N3O/c24-20-17-9-8-15(16-7-4-10-21-13-16)12-18(17)19(22-23-20)11-14-5-2-1-3-6-14/h1-10,12-13H,11H2,(H,23,24)
InChIKeyKUESCWPDIBQBSC-UHFFFAOYSA-N
XLogP3.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6-pyridin-3-yl-2H-phthalazin-1-one?
The IUPAC name of 4-benzyl-6-pyridin-3-yl-2H-phthalazin-1-one (CID 54588295) is 4-benzyl-6-pyridin-3-yl-2H-phthalazin-1-one.
What is the SMILES notation for 4-benzyl-6-pyridin-3-yl-2H-phthalazin-1-one?
The canonical SMILES for 4-benzyl-6-pyridin-3-yl-2H-phthalazin-1-one is O=c1[nH]nc(Cc2ccccc2)c2cc(-c3cccnc3)ccc12.
What is the InChIKey of 4-benzyl-6-pyridin-3-yl-2H-phthalazin-1-one?
The InChIKey is KUESCWPDIBQBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O/c24-20-17-9-8-15(16-7-4-10-21-13-16)12-18(17)19(22-23-20)11-14-5-2-1-3-6-14/h1-10,12-13H,11H2,(H,23,24).
What are the key properties of 4-benzyl-6-pyridin-3-yl-2H-phthalazin-1-one?
4-benzyl-6-pyridin-3-yl-2H-phthalazin-1-one has a molecular weight of 313.36 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-pyridin-3-yl-2H-phthalazin-1-one is sourced from PubChem (CID 54588295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).