2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide

C18H22BrN3O3 — CID 162364164

IUPAC2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide
SMILESCC(C)c1nn(CC(=O)NC2CC(C)(O)C2)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C18H22BrN3O3/c1-10(2)16-14-6-11(19)4-5-13(14)17(24)22(21-16)9-15(23)20-12-7-18(3,25)8-12/h4-6,10,12,25H,7-9H2,1-3H3,(H,20,23)
InChIKeyAZCKQODPGQUSMD-UHFFFAOYSA-N
MW408.30 g/mol
LogP2.31
Rot. Bonds4

About 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide

2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide (PubChem CID 162364164) has the molecular formula C18H22BrN3O3 and a molecular weight of 408.30 g/mol. Its IUPAC name is 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide.

Molecular Properties

Compound Name2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide
PubChem CID162364164
Molecular FormulaC18H22BrN3O3
Molecular Weight408.30 g/mol
Exact Mass407.08
IUPAC Name2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide
SMILESCC(C)c1nn(CC(=O)NC2CC(C)(O)C2)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C18H22BrN3O3/c1-10(2)16-14-6-11(19)4-5-13(14)17(24)22(21-16)9-15(23)20-12-7-18(3,25)8-12/h4-6,10,12,25H,7-9H2,1-3H3,(H,20,23)
InChIKeyAZCKQODPGQUSMD-UHFFFAOYSA-N
XLogP2.31
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide?
The IUPAC name of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide (CID 162364164) is 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide.
What is the SMILES notation for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide?
The canonical SMILES for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide is CC(C)c1nn(CC(=O)NC2CC(C)(O)C2)c(=O)c2ccc(Br)cc12.
What is the InChIKey of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide?
The InChIKey is AZCKQODPGQUSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3/c1-10(2)16-14-6-11(19)4-5-13(14)17(24)22(21-16)9-15(23)20-12-7-18(3,25)8-12/h4-6,10,12,25H,7-9H2,1-3H3,(H,20,23).
What are the key properties of 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide?
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide has a molecular weight of 408.30 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide is sourced from PubChem (CID 162364164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).