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

C24H20BrFN2O3 — CID 2152164

IUPACN-(4-bromophenyl)-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide
SMILESO=C(COc1cccc2c1CCN(Cc1ccccc1F)C2=O)Nc1ccc(Br)cc1
InChIInChI=1S/C24H20BrFN2O3/c25-17-8-10-18(11-9-17)27-23(29)15-31-22-7-3-5-20-19(22)12-13-28(24(20)30)14-16-4-1-2-6-21(16)26/h1-11H,12-15H2,(H,27,29)
InChIKeyXZTPHHNIFHFMPF-UHFFFAOYSA-N
MW483.34 g/mol
LogP4.80
Rot. Bonds6

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

N-(4-bromophenyl)-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide (PubChem CID 2152164) has the molecular formula C24H20BrFN2O3 and a molecular weight of 483.34 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide
PubChem CID2152164
Molecular FormulaC24H20BrFN2O3
Molecular Weight483.34 g/mol
Exact Mass482.06
IUPAC NameN-(4-bromophenyl)-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide
SMILESO=C(COc1cccc2c1CCN(Cc1ccccc1F)C2=O)Nc1ccc(Br)cc1
InChIInChI=1S/C24H20BrFN2O3/c25-17-8-10-18(11-9-17)27-23(29)15-31-22-7-3-5-20-19(22)12-13-28(24(20)30)14-16-4-1-2-6-21(16)26/h1-11H,12-15H2,(H,27,29)
InChIKeyXZTPHHNIFHFMPF-UHFFFAOYSA-N
XLogP4.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.34
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclohexyl-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide
CID 2152155
2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(3-methylphenyl)acetamide
CID 2151896
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide
CID 2152171
5-[(4-fluorophenyl)methoxy]-2-[(2-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 2152142
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-(1,3-benzothiazol-2-yl)-2-[[2-[(2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide
CID 4583159
2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(furan-2-ylmethyl)acetamide
CID 2151909
ethyl 4-[[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]acetyl]amino]benzoate
CID 2151936
2-[2-(2-aminoethyl)phenoxy]-N-(4-bromophenyl)acetamide
CID 60905403
4-[[2-(2-fluorophenoxy)acetyl]amino]-N-[(2-fluorophenyl)methyl]benzamide
CID 87005359
2-[2-(aminomethyl)-6-fluorophenoxy]-N-(4-bromophenyl)acetamide
CID 115952038

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide (CID 2152164) is N-(4-bromophenyl)-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide is O=C(COc1cccc2c1CCN(Cc1ccccc1F)C2=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide?
The InChIKey is XZTPHHNIFHFMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrFN2O3/c25-17-8-10-18(11-9-17)27-23(29)15-31-22-7-3-5-20-19(22)12-13-28(24(20)30)14-16-4-1-2-6-21(16)26/h1-11H,12-15H2,(H,27,29).
What are the key properties of N-(4-bromophenyl)-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide?
N-(4-bromophenyl)-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide has a molecular weight of 483.34 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide is sourced from PubChem (CID 2152164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).