4-bromo-N-[1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-N-methylbenzamide

C20H17BrF2N2O2 — CID 169058838

IUPAC4-bromo-N-[1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-N-methylbenzamide
SMILESCC(c1cn(C)c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H17BrF2N2O2/c1-11(25(3)19(26)12-4-6-13(21)7-5-12)16-10-24(2)20(27)15-9-18(23)17(22)8-14(15)16/h4-11H,1-3H3
InChIKeyPEPKDZNPSLUQGW-UHFFFAOYSA-N
MW435.27 g/mol
LogP4.41
Rot. Bonds3

About 4-bromo-N-[1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-N-methylbenzamide

4-bromo-N-[1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-N-methylbenzamide (PubChem CID 169058838) has the molecular formula C20H17BrF2N2O2 and a molecular weight of 435.27 g/mol. Its IUPAC name is 4-bromo-N-[1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-N-methylbenzamide
PubChem CID169058838
Molecular FormulaC20H17BrF2N2O2
Molecular Weight435.27 g/mol
Exact Mass434.04
IUPAC Name4-bromo-N-[1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-N-methylbenzamide
SMILESCC(c1cn(C)c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H17BrF2N2O2/c1-11(25(3)19(26)12-4-6-13(21)7-5-12)16-10-24(2)20(27)15-9-18(23)17(22)8-14(15)16/h4-11H,1-3H3
InChIKeyPEPKDZNPSLUQGW-UHFFFAOYSA-N
XLogP4.41
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-bromo-N-[1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-N-methylbenzamide with MolForge

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

Launch Full Analysis

Related Compounds

4-bromo-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methylbenzamide
CID 169279209
3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-1-methylurea
CID 150814722
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,4-dimethylbenzamide
CID 170211535
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,1-dimethylindole-6-carboxamide
CID 169058772
3,5-dibromo-N-[1-(2-fluorophenyl)ethyl]-N-methylbenzamide
CID 107980294
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide
CID 169058990
3-bromo-5-chloro-N-[1-(2-fluorophenyl)ethyl]-N-methylbenzamide
CID 107952079
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 169059070
N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 169058906
4-bromo-N-[1-(2,5-difluorophenyl)ethyl]-N,1-dimethylpyrrole-2-carboxamide
CID 60954413
3-bromo-N-[1-(2-fluorophenyl)ethyl]-N,4-dimethylbenzamide
CID 81458555
4-chloro-3-fluoro-N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]benzamide
CID 169058791

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-N-methylbenzamide?
The IUPAC name of 4-bromo-N-[1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-N-methylbenzamide (CID 169058838) is 4-bromo-N-[1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-N-methylbenzamide.
What is the SMILES notation for 4-bromo-N-[1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-N-methylbenzamide?
The canonical SMILES for 4-bromo-N-[1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-N-methylbenzamide is CC(c1cn(C)c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-N-methylbenzamide?
The InChIKey is PEPKDZNPSLUQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF2N2O2/c1-11(25(3)19(26)12-4-6-13(21)7-5-12)16-10-24(2)20(27)15-9-18(23)17(22)8-14(15)16/h4-11H,1-3H3.
What are the key properties of 4-bromo-N-[1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-N-methylbenzamide?
4-bromo-N-[1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-N-methylbenzamide has a molecular weight of 435.27 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(6,7-difluoro-2-methyl-1-oxoisoquinolin-4-yl)ethyl]-N-methylbenzamide is sourced from PubChem (CID 169058838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).