2-[methoxy(phenyl)methyl]-6-methyl-3,4-dihydroisoquinolin-1-one

C18H19NO2 — CID 22890869

IUPAC2-[methoxy(phenyl)methyl]-6-methyl-3,4-dihydroisoquinolin-1-one
SMILESCOC(c1ccccc1)N1CCc2cc(C)ccc2C1=O
InChIInChI=1S/C18H19NO2/c1-13-8-9-16-15(12-13)10-11-19(17(16)20)18(21-2)14-6-4-3-5-7-14/h3-9,12,18H,10-11H2,1-2H3
InChIKeyCPZROULEUPNCQZ-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.34
Rot. Bonds3

About 2-[methoxy(phenyl)methyl]-6-methyl-3,4-dihydroisoquinolin-1-one

2-[methoxy(phenyl)methyl]-6-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 22890869) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[methoxy(phenyl)methyl]-6-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[methoxy(phenyl)methyl]-6-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID22890869
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name2-[methoxy(phenyl)methyl]-6-methyl-3,4-dihydroisoquinolin-1-one
SMILESCOC(c1ccccc1)N1CCc2cc(C)ccc2C1=O
InChIInChI=1S/C18H19NO2/c1-13-8-9-16-15(12-13)10-11-19(17(16)20)18(21-2)14-6-4-3-5-7-14/h3-9,12,18H,10-11H2,1-2H3
InChIKeyCPZROULEUPNCQZ-UHFFFAOYSA-N
XLogP3.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[methoxy(phenyl)methyl]-6-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[methoxy(phenyl)methyl]-6-methyl-3,4-dihydroisoquinolin-1-one (CID 22890869) is 2-[methoxy(phenyl)methyl]-6-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[methoxy(phenyl)methyl]-6-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[methoxy(phenyl)methyl]-6-methyl-3,4-dihydroisoquinolin-1-one is COC(c1ccccc1)N1CCc2cc(C)ccc2C1=O.
What is the InChIKey of 2-[methoxy(phenyl)methyl]-6-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is CPZROULEUPNCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-13-8-9-16-15(12-13)10-11-19(17(16)20)18(21-2)14-6-4-3-5-7-14/h3-9,12,18H,10-11H2,1-2H3.
What are the key properties of 2-[methoxy(phenyl)methyl]-6-methyl-3,4-dihydroisoquinolin-1-one?
2-[methoxy(phenyl)methyl]-6-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 281.36 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methoxy(phenyl)methyl]-6-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 22890869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).