2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(3-methylphenyl)acetamide

C25H23BrN2O3 — CID 2151896

IUPAC2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)COc2cccc3c2CCN(Cc2ccc(Br)cc2)C3=O)c1
InChIInChI=1S/C25H23BrN2O3/c1-17-4-2-5-20(14-17)27-24(29)16-31-23-7-3-6-22-21(23)12-13-28(25(22)30)15-18-8-10-19(26)11-9-18/h2-11,14H,12-13,15-16H2,1H3,(H,27,29)
InChIKeyNFQYKYZVSNMBAT-UHFFFAOYSA-N
MW479.37 g/mol
LogP4.97
Rot. Bonds6

About 2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(3-methylphenyl)acetamide

2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(3-methylphenyl)acetamide (PubChem CID 2151896) has the molecular formula C25H23BrN2O3 and a molecular weight of 479.37 g/mol. Its IUPAC name is 2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(3-methylphenyl)acetamide
PubChem CID2151896
Molecular FormulaC25H23BrN2O3
Molecular Weight479.37 g/mol
Exact Mass478.09
IUPAC Name2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)COc2cccc3c2CCN(Cc2ccc(Br)cc2)C3=O)c1
InChIInChI=1S/C25H23BrN2O3/c1-17-4-2-5-20(14-17)27-24(29)16-31-23-7-3-6-22-21(23)12-13-28(25(22)30)15-18-8-10-19(26)11-9-18/h2-11,14H,12-13,15-16H2,1H3,(H,27,29)
InChIKeyNFQYKYZVSNMBAT-UHFFFAOYSA-N
XLogP4.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(3-methylphenyl)acetamide
CID 2152117
N-(3,5-dimethylphenyl)-2-[(2-ethyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]acetamide
CID 2151972
N-(4-bromophenyl)-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide
CID 2152164
2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(furan-2-ylmethyl)acetamide
CID 2151909
N-(2,5-dimethylphenyl)-2-[(2-ethyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]acetamide
CID 2151967
N-(3-methylphenyl)-2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063837
5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
CID 8707260
5-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 2152193
N-(2,6-dibromo-4-methylphenyl)-2-[(1-oxo-2,3-dihydroinden-4-yl)oxy]acetamide
CID 41402265
N-(1,3-benzothiazol-2-yl)-2-[[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide
CID 4245348
2-(2-methylphenoxy)-N-(3-methylphenyl)acetamide
CID 747103
ethyl 4-[[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]acetyl]amino]benzoate
CID 2151936

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(3-methylphenyl)acetamide (CID 2151896) is 2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)COc2cccc3c2CCN(Cc2ccc(Br)cc2)C3=O)c1.
What is the InChIKey of 2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(3-methylphenyl)acetamide?
The InChIKey is NFQYKYZVSNMBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O3/c1-17-4-2-5-20(14-17)27-24(29)16-31-23-7-3-6-22-21(23)12-13-28(25(22)30)15-18-8-10-19(26)11-9-18/h2-11,14H,12-13,15-16H2,1H3,(H,27,29).
What are the key properties of 2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(3-methylphenyl)acetamide?
2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(3-methylphenyl)acetamide has a molecular weight of 479.37 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 2151896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).