5-bromo-8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one

C18H16BrNO3 — CID 168877714

IUPAC5-bromo-8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
SMILESCOc1ccc(Cn2ccc3c(Br)ccc(OC)c3c2=O)cc1
InChIInChI=1S/C18H16BrNO3/c1-22-13-5-3-12(4-6-13)11-20-10-9-14-15(19)7-8-16(23-2)17(14)18(20)21/h3-10H,11H2,1-2H3
InChIKeyBGDYZDQLGWCWEZ-UHFFFAOYSA-N
MW374.23 g/mol
LogP3.83
Rot. Bonds4

About 5-bromo-8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one

5-bromo-8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one (PubChem CID 168877714) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is 5-bromo-8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one.

Molecular Properties

Compound Name5-bromo-8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
PubChem CID168877714
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Name5-bromo-8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
SMILESCOc1ccc(Cn2ccc3c(Br)ccc(OC)c3c2=O)cc1
InChIInChI=1S/C18H16BrNO3/c1-22-13-5-3-12(4-6-13)11-20-10-9-14-15(19)7-8-16(23-2)17(14)18(20)21/h3-10H,11H2,1-2H3
InChIKeyBGDYZDQLGWCWEZ-UHFFFAOYSA-N
XLogP3.83
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one?
The IUPAC name of 5-bromo-8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one (CID 168877714) is 5-bromo-8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one.
What is the SMILES notation for 5-bromo-8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one?
The canonical SMILES for 5-bromo-8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one is COc1ccc(Cn2ccc3c(Br)ccc(OC)c3c2=O)cc1.
What is the InChIKey of 5-bromo-8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one?
The InChIKey is BGDYZDQLGWCWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-22-13-5-3-12(4-6-13)11-20-10-9-14-15(19)7-8-16(23-2)17(14)18(20)21/h3-10H,11H2,1-2H3.
What are the key properties of 5-bromo-8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one?
5-bromo-8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one has a molecular weight of 374.23 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one is sourced from PubChem (CID 168877714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).