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

C23H21BrN2O4 — CID 2151909

IUPAC2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(COc1cccc2c1CCN(Cc1ccc(Br)cc1)C2=O)NCc1ccco1
InChIInChI=1S/C23H21BrN2O4/c24-17-8-6-16(7-9-17)14-26-11-10-19-20(23(26)28)4-1-5-21(19)30-15-22(27)25-13-18-3-2-12-29-18/h1-9,12H,10-11,13-15H2,(H,25,27)
InChIKeyRRUYURWMIBZUQP-UHFFFAOYSA-N
MW469.34 g/mol
LogP3.94
Rot. Bonds7

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

2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(furan-2-ylmethyl)acetamide (PubChem CID 2151909) has the molecular formula C23H21BrN2O4 and a molecular weight of 469.34 g/mol. Its IUPAC name is 2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(furan-2-ylmethyl)acetamide
PubChem CID2151909
Molecular FormulaC23H21BrN2O4
Molecular Weight469.34 g/mol
Exact Mass468.07
IUPAC Name2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(COc1cccc2c1CCN(Cc1ccc(Br)cc1)C2=O)NCc1ccco1
InChIInChI=1S/C23H21BrN2O4/c24-17-8-6-16(7-9-17)14-26-11-10-19-20(23(26)28)4-1-5-21(19)30-15-22(27)25-13-18-3-2-12-29-18/h1-9,12H,10-11,13-15H2,(H,25,27)
InChIKeyRRUYURWMIBZUQP-UHFFFAOYSA-N
XLogP3.94
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(furan-2-ylmethyl)acetamide with MolForge

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Related Compounds

2-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]-N-(furan-2-ylmethyl)acetamide
CID 2152016
2-[(2-ethyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]-N-(furan-2-ylmethyl)acetamide
CID 2151971
N-(4-bromophenyl)-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide
CID 2152164
2-[(4-bromophenyl)methyl]-5-(1-phenylethoxy)-3,4-dihydroisoquinolin-1-one
CID 4623560
3-[2-(furan-2-ylmethylamino)-2-oxoethoxy]-2-methylbenzoic acid
CID 82810339
2-(4-bromo-2-tert-butylphenoxy)-N-(furan-2-ylmethyl)acetamide
CID 7721428
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide
CID 2152171
1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)urea
CID 108899432
2-[[2-(2-benzylphenoxy)acetyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 18118989
2-[2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-oxoethoxy]benzamide
CID 9081252
N-cyclohexyl-2-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide
CID 2152155
2-(2,4-dibromophenoxy)-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 2632700

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(furan-2-ylmethyl)acetamide (CID 2151909) is 2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(furan-2-ylmethyl)acetamide is O=C(COc1cccc2c1CCN(Cc1ccc(Br)cc1)C2=O)NCc1ccco1.
What is the InChIKey of 2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is RRUYURWMIBZUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O4/c24-17-8-6-16(7-9-17)14-26-11-10-19-20(23(26)28)4-1-5-21(19)30-15-22(27)25-13-18-3-2-12-29-18/h1-9,12H,10-11,13-15H2,(H,25,27).
What are the key properties of 2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(furan-2-ylmethyl)acetamide?
2-[[2-[(4-bromophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 469.34 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 2151909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).