2-benzyl-7-methoxy-1-methyl-1,3-dihydroisoquinolin-4-one

C18H19NO2 — CID 134913566

IUPAC2-benzyl-7-methoxy-1-methyl-1,3-dihydroisoquinolin-4-one
SMILESCOc1ccc2c(c1)C(C)N(Cc1ccccc1)CC2=O
InChIInChI=1S/C18H19NO2/c1-13-17-10-15(21-2)8-9-16(17)18(20)12-19(13)11-14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3
InChIKeyWEOHIQCEKJFPCW-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.45
Rot. Bonds3

About 2-benzyl-7-methoxy-1-methyl-1,3-dihydroisoquinolin-4-one

2-benzyl-7-methoxy-1-methyl-1,3-dihydroisoquinolin-4-one (PubChem CID 134913566) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-benzyl-7-methoxy-1-methyl-1,3-dihydroisoquinolin-4-one.

Molecular Properties

Compound Name2-benzyl-7-methoxy-1-methyl-1,3-dihydroisoquinolin-4-one
PubChem CID134913566
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name2-benzyl-7-methoxy-1-methyl-1,3-dihydroisoquinolin-4-one
SMILESCOc1ccc2c(c1)C(C)N(Cc1ccccc1)CC2=O
InChIInChI=1S/C18H19NO2/c1-13-17-10-15(21-2)8-9-16(17)18(20)12-19(13)11-14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3
InChIKeyWEOHIQCEKJFPCW-UHFFFAOYSA-N
XLogP3.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-methoxy-1-methyl-1,3-dihydroisoquinolin-4-one?
The IUPAC name of 2-benzyl-7-methoxy-1-methyl-1,3-dihydroisoquinolin-4-one (CID 134913566) is 2-benzyl-7-methoxy-1-methyl-1,3-dihydroisoquinolin-4-one.
What is the SMILES notation for 2-benzyl-7-methoxy-1-methyl-1,3-dihydroisoquinolin-4-one?
The canonical SMILES for 2-benzyl-7-methoxy-1-methyl-1,3-dihydroisoquinolin-4-one is COc1ccc2c(c1)C(C)N(Cc1ccccc1)CC2=O.
What is the InChIKey of 2-benzyl-7-methoxy-1-methyl-1,3-dihydroisoquinolin-4-one?
The InChIKey is WEOHIQCEKJFPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-13-17-10-15(21-2)8-9-16(17)18(20)12-19(13)11-14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 2-benzyl-7-methoxy-1-methyl-1,3-dihydroisoquinolin-4-one?
2-benzyl-7-methoxy-1-methyl-1,3-dihydroisoquinolin-4-one has a molecular weight of 281.36 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-methoxy-1-methyl-1,3-dihydroisoquinolin-4-one is sourced from PubChem (CID 134913566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).