2-(6-bromo-4-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide

C17H21BrN2O3 — CID 166106459

IUPAC2-(6-bromo-4-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide
SMILESCC1CN(CC(=O)NC2CC(C)(O)C2)C(=O)c2ccc(Br)cc21
InChIInChI=1S/C17H21BrN2O3/c1-10-8-20(9-15(21)19-12-6-17(2,23)7-12)16(22)13-4-3-11(18)5-14(10)13/h3-5,10,12,23H,6-9H2,1-2H3,(H,19,21)
InChIKeyQWLNVFFMBKGEKT-UHFFFAOYSA-N
MW381.27 g/mol
LogP2.04
Rot. Bonds3

About 2-(6-bromo-4-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide

2-(6-bromo-4-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide (PubChem CID 166106459) has the molecular formula C17H21BrN2O3 and a molecular weight of 381.27 g/mol. Its IUPAC name is 2-(6-bromo-4-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide.

Molecular Properties

Compound Name2-(6-bromo-4-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide
PubChem CID166106459
Molecular FormulaC17H21BrN2O3
Molecular Weight381.27 g/mol
Exact Mass380.07
IUPAC Name2-(6-bromo-4-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide
SMILESCC1CN(CC(=O)NC2CC(C)(O)C2)C(=O)c2ccc(Br)cc21
InChIInChI=1S/C17H21BrN2O3/c1-10-8-20(9-15(21)19-12-6-17(2,23)7-12)16(22)13-4-3-11(18)5-14(10)13/h3-5,10,12,23H,6-9H2,1-2H3,(H,19,21)
InChIKeyQWLNVFFMBKGEKT-UHFFFAOYSA-N
XLogP2.04
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(6-bromo-4-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-4-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide?
The IUPAC name of 2-(6-bromo-4-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide (CID 166106459) is 2-(6-bromo-4-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide.
What is the SMILES notation for 2-(6-bromo-4-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide?
The canonical SMILES for 2-(6-bromo-4-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide is CC1CN(CC(=O)NC2CC(C)(O)C2)C(=O)c2ccc(Br)cc21.
What is the InChIKey of 2-(6-bromo-4-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide?
The InChIKey is QWLNVFFMBKGEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O3/c1-10-8-20(9-15(21)19-12-6-17(2,23)7-12)16(22)13-4-3-11(18)5-14(10)13/h3-5,10,12,23H,6-9H2,1-2H3,(H,19,21).
What are the key properties of 2-(6-bromo-4-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide?
2-(6-bromo-4-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide has a molecular weight of 381.27 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-4-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)acetamide is sourced from PubChem (CID 166106459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).