[2-bromo-6-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate

C21H22BrNO4 — CID 71231475

IUPAC[2-bromo-6-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(Br)cccc1N1CCc2cc(C(C)(C)O)ccc2C1=O
InChIInChI=1S/C21H22BrNO4/c1-13(24)27-12-17-18(22)5-4-6-19(17)23-10-9-14-11-15(21(2,3)26)7-8-16(14)20(23)25/h4-8,11,26H,9-10,12H2,1-3H3
InChIKeyRIFDXHYXJXYFNR-UHFFFAOYSA-N
MW432.31 g/mol
LogP3.94
Rot. Bonds4

About [2-bromo-6-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate

[2-bromo-6-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate (PubChem CID 71231475) has the molecular formula C21H22BrNO4 and a molecular weight of 432.31 g/mol. Its IUPAC name is [2-bromo-6-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-bromo-6-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate
PubChem CID71231475
Molecular FormulaC21H22BrNO4
Molecular Weight432.31 g/mol
Exact Mass431.07
IUPAC Name[2-bromo-6-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(Br)cccc1N1CCc2cc(C(C)(C)O)ccc2C1=O
InChIInChI=1S/C21H22BrNO4/c1-13(24)27-12-17-18(22)5-4-6-19(17)23-10-9-14-11-15(21(2,3)26)7-8-16(14)20(23)25/h4-8,11,26H,9-10,12H2,1-3H3
InChIKeyRIFDXHYXJXYFNR-UHFFFAOYSA-N
XLogP3.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate?
The IUPAC name of [2-bromo-6-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate (CID 71231475) is [2-bromo-6-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate.
What is the SMILES notation for [2-bromo-6-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate?
The canonical SMILES for [2-bromo-6-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate is CC(=O)OCc1c(Br)cccc1N1CCc2cc(C(C)(C)O)ccc2C1=O.
What is the InChIKey of [2-bromo-6-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate?
The InChIKey is RIFDXHYXJXYFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO4/c1-13(24)27-12-17-18(22)5-4-6-19(17)23-10-9-14-11-15(21(2,3)26)7-8-16(14)20(23)25/h4-8,11,26H,9-10,12H2,1-3H3.
What are the key properties of [2-bromo-6-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate?
[2-bromo-6-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate has a molecular weight of 432.31 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate is sourced from PubChem (CID 71231475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).