2-benzyl-7,8-dimethoxyphthalazin-1-one

C17H16N2O3 — CID 659546

IUPAC2-benzyl-7,8-dimethoxyphthalazin-1-one
SMILESCOc1ccc2cnn(Cc3ccccc3)c(=O)c2c1OC
InChIInChI=1S/C17H16N2O3/c1-21-14-9-8-13-10-18-19(11-12-6-4-3-5-7-12)17(20)15(13)16(14)22-2/h3-10H,11H2,1-2H3
InChIKeyDOOXKLNXMQJSTN-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.46
Rot. Bonds4

About 2-benzyl-7,8-dimethoxyphthalazin-1-one

2-benzyl-7,8-dimethoxyphthalazin-1-one (PubChem CID 659546) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-benzyl-7,8-dimethoxyphthalazin-1-one.

Molecular Properties

Compound Name2-benzyl-7,8-dimethoxyphthalazin-1-one
PubChem CID659546
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name2-benzyl-7,8-dimethoxyphthalazin-1-one
SMILESCOc1ccc2cnn(Cc3ccccc3)c(=O)c2c1OC
InChIInChI=1S/C17H16N2O3/c1-21-14-9-8-13-10-18-19(11-12-6-4-3-5-7-12)17(20)15(13)16(14)22-2/h3-10H,11H2,1-2H3
InChIKeyDOOXKLNXMQJSTN-UHFFFAOYSA-N
XLogP2.46
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7,8-dimethoxyphthalazin-1-one?
The IUPAC name of 2-benzyl-7,8-dimethoxyphthalazin-1-one (CID 659546) is 2-benzyl-7,8-dimethoxyphthalazin-1-one.
What is the SMILES notation for 2-benzyl-7,8-dimethoxyphthalazin-1-one?
The canonical SMILES for 2-benzyl-7,8-dimethoxyphthalazin-1-one is COc1ccc2cnn(Cc3ccccc3)c(=O)c2c1OC.
What is the InChIKey of 2-benzyl-7,8-dimethoxyphthalazin-1-one?
The InChIKey is DOOXKLNXMQJSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-21-14-9-8-13-10-18-19(11-12-6-4-3-5-7-12)17(20)15(13)16(14)22-2/h3-10H,11H2,1-2H3.
What are the key properties of 2-benzyl-7,8-dimethoxyphthalazin-1-one?
2-benzyl-7,8-dimethoxyphthalazin-1-one has a molecular weight of 296.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7,8-dimethoxyphthalazin-1-one is sourced from PubChem (CID 659546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).