2-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-1-one

C17H14BrNO2 — CID 78915730

IUPAC2-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-1-one
SMILESCOc1ccc(Br)cc1Cn1ccc2ccccc2c1=O
InChIInChI=1S/C17H14BrNO2/c1-21-16-7-6-14(18)10-13(16)11-19-9-8-12-4-2-3-5-15(12)17(19)20/h2-10H,11H2,1H3
InChIKeyBDIOXZQLBAKKPY-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.82
Rot. Bonds3

About 2-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-1-one

2-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-1-one (PubChem CID 78915730) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-1-one
PubChem CID78915730
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-1-one
SMILESCOc1ccc(Br)cc1Cn1ccc2ccccc2c1=O
InChIInChI=1S/C17H14BrNO2/c1-21-16-7-6-14(18)10-13(16)11-19-9-8-12-4-2-3-5-15(12)17(19)20/h2-10H,11H2,1H3
InChIKeyBDIOXZQLBAKKPY-UHFFFAOYSA-N
XLogP3.82
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromo-2-methoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine
CID 4085464
[1-[(5-bromo-2-methoxyphenyl)methyl]indol-3-yl]methanol
CID 66400336
(5R)-3-[(5-bromo-2-methoxyphenyl)methyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione
CID 40811680
2-benzyl-6-bromoisoquinolin-1-one
CID 18963984
1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylmethanamine
CID 66402900
N-[(2-methoxyphenyl)methyl]-2-(1-oxoisoquinolin-2-yl)acetamide
CID 4171042
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1360129
ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]pyrrole-2-carboxylate
CID 105422076
1-[(5-bromo-2-methoxyphenyl)methyl]-5-iodopyrimidine-2,4-dione
CID 79784796
1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-2,6-dione
CID 54970604
1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylethanamine
CID 79102049
1-[(5-acetyl-2-methoxyphenyl)methyl]-3-bromopyridin-2-one
CID 114760634

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-1-one?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-1-one (CID 78915730) is 2-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-1-one.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-1-one?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-1-one is COc1ccc(Br)cc1Cn1ccc2ccccc2c1=O.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-1-one?
The InChIKey is BDIOXZQLBAKKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c1-21-16-7-6-14(18)10-13(16)11-19-9-8-12-4-2-3-5-15(12)17(19)20/h2-10H,11H2,1H3.
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-1-one?
2-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-1-one has a molecular weight of 344.21 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methyl]isoquinolin-1-one is sourced from PubChem (CID 78915730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).