2-(6-bromo-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-N-(3-methylcyclobutyl)acetamide

C18H23BrN2O2 — CID 163371781

IUPAC2-(6-bromo-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-N-(3-methylcyclobutyl)acetamide
SMILESCC1CC(NC(=O)CN2CC(C)(C)c3cc(Br)ccc3C2=O)C1
InChIInChI=1S/C18H23BrN2O2/c1-11-6-13(7-11)20-16(22)9-21-10-18(2,3)15-8-12(19)4-5-14(15)17(21)23/h4-5,8,11,13H,6-7,9-10H2,1-3H3,(H,20,22)
InChIKeySCOYYHVCDGBTJD-UHFFFAOYSA-N
MW379.30 g/mol
LogP3.10
Rot. Bonds3

About 2-(6-bromo-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-N-(3-methylcyclobutyl)acetamide

2-(6-bromo-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-N-(3-methylcyclobutyl)acetamide (PubChem CID 163371781) has the molecular formula C18H23BrN2O2 and a molecular weight of 379.30 g/mol. Its IUPAC name is 2-(6-bromo-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-N-(3-methylcyclobutyl)acetamide.

Molecular Properties

Compound Name2-(6-bromo-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-N-(3-methylcyclobutyl)acetamide
PubChem CID163371781
Molecular FormulaC18H23BrN2O2
Molecular Weight379.30 g/mol
Exact Mass378.09
IUPAC Name2-(6-bromo-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-N-(3-methylcyclobutyl)acetamide
SMILESCC1CC(NC(=O)CN2CC(C)(C)c3cc(Br)ccc3C2=O)C1
InChIInChI=1S/C18H23BrN2O2/c1-11-6-13(7-11)20-16(22)9-21-10-18(2,3)15-8-12(19)4-5-14(15)17(21)23/h4-5,8,11,13H,6-7,9-10H2,1-3H3,(H,20,22)
InChIKeySCOYYHVCDGBTJD-UHFFFAOYSA-N
XLogP3.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-N-(3-methylcyclobutyl)acetamide?
The IUPAC name of 2-(6-bromo-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-N-(3-methylcyclobutyl)acetamide (CID 163371781) is 2-(6-bromo-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-N-(3-methylcyclobutyl)acetamide.
What is the SMILES notation for 2-(6-bromo-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-N-(3-methylcyclobutyl)acetamide?
The canonical SMILES for 2-(6-bromo-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-N-(3-methylcyclobutyl)acetamide is CC1CC(NC(=O)CN2CC(C)(C)c3cc(Br)ccc3C2=O)C1.
What is the InChIKey of 2-(6-bromo-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-N-(3-methylcyclobutyl)acetamide?
The InChIKey is SCOYYHVCDGBTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O2/c1-11-6-13(7-11)20-16(22)9-21-10-18(2,3)15-8-12(19)4-5-14(15)17(21)23/h4-5,8,11,13H,6-7,9-10H2,1-3H3,(H,20,22).
What are the key properties of 2-(6-bromo-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-N-(3-methylcyclobutyl)acetamide?
2-(6-bromo-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-N-(3-methylcyclobutyl)acetamide has a molecular weight of 379.30 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-N-(3-methylcyclobutyl)acetamide is sourced from PubChem (CID 163371781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).