2-benzyl-4-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one

C23H24N2O3 — CID 11003326

IUPAC2-benzyl-4-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one
SMILESCOc1ccc(-c2nn(Cc3ccccc3)c(=O)c3c2CCCC3)cc1OC
InChIInChI=1S/C23H24N2O3/c1-27-20-13-12-17(14-21(20)28-2)22-18-10-6-7-11-19(18)23(26)25(24-22)15-16-8-4-3-5-9-16/h3-5,8-9,12-14H,6-7,10-11,15H2,1-2H3
InChIKeyBVCQDYLKUBQVKF-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.85
Rot. Bonds5

About 2-benzyl-4-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one

2-benzyl-4-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one (PubChem CID 11003326) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-benzyl-4-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name2-benzyl-4-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one
PubChem CID11003326
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name2-benzyl-4-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one
SMILESCOc1ccc(-c2nn(Cc3ccccc3)c(=O)c3c2CCCC3)cc1OC
InChIInChI=1S/C23H24N2O3/c1-27-20-13-12-17(14-21(20)28-2)22-18-10-6-7-11-19(18)23(26)25(24-22)15-16-8-4-3-5-9-16/h3-5,8-9,12-14H,6-7,10-11,15H2,1-2H3
InChIKeyBVCQDYLKUBQVKF-UHFFFAOYSA-N
XLogP3.85
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one?
The IUPAC name of 2-benzyl-4-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one (CID 11003326) is 2-benzyl-4-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one.
What is the SMILES notation for 2-benzyl-4-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one?
The canonical SMILES for 2-benzyl-4-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one is COc1ccc(-c2nn(Cc3ccccc3)c(=O)c3c2CCCC3)cc1OC.
What is the InChIKey of 2-benzyl-4-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one?
The InChIKey is BVCQDYLKUBQVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-27-20-13-12-17(14-21(20)28-2)22-18-10-6-7-11-19(18)23(26)25(24-22)15-16-8-4-3-5-9-16/h3-5,8-9,12-14H,6-7,10-11,15H2,1-2H3.
What are the key properties of 2-benzyl-4-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one?
2-benzyl-4-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one has a molecular weight of 376.46 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one is sourced from PubChem (CID 11003326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).