5-methoxy-3-phenyl-2H-isoquinolin-1-one

C16H13NO2 — CID 19802525

IUPAC5-methoxy-3-phenyl-2H-isoquinolin-1-one
SMILESCOc1cccc2c(=O)[nH]c(-c3ccccc3)cc12
InChIInChI=1S/C16H13NO2/c1-19-15-9-5-8-12-13(15)10-14(17-16(12)18)11-6-3-2-4-7-11/h2-10H,1H3,(H,17,18)
InChIKeyGWMUBTPCHHPSSK-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.20
Rot. Bonds2

About 5-methoxy-3-phenyl-2H-isoquinolin-1-one

5-methoxy-3-phenyl-2H-isoquinolin-1-one (PubChem CID 19802525) has the molecular formula C16H13NO2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 5-methoxy-3-phenyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-methoxy-3-phenyl-2H-isoquinolin-1-one
PubChem CID19802525
Molecular FormulaC16H13NO2
Molecular Weight251.29 g/mol
Exact Mass251.09
IUPAC Name5-methoxy-3-phenyl-2H-isoquinolin-1-one
SMILESCOc1cccc2c(=O)[nH]c(-c3ccccc3)cc12
InChIInChI=1S/C16H13NO2/c1-19-15-9-5-8-12-13(15)10-14(17-16(12)18)11-6-3-2-4-7-11/h2-10H,1H3,(H,17,18)
InChIKeyGWMUBTPCHHPSSK-UHFFFAOYSA-N
XLogP3.20
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-methoxy-3-phenyl-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-phenyl-2H-isoquinolin-1-one?
The IUPAC name of 5-methoxy-3-phenyl-2H-isoquinolin-1-one (CID 19802525) is 5-methoxy-3-phenyl-2H-isoquinolin-1-one.
What is the SMILES notation for 5-methoxy-3-phenyl-2H-isoquinolin-1-one?
The canonical SMILES for 5-methoxy-3-phenyl-2H-isoquinolin-1-one is COc1cccc2c(=O)[nH]c(-c3ccccc3)cc12.
What is the InChIKey of 5-methoxy-3-phenyl-2H-isoquinolin-1-one?
The InChIKey is GWMUBTPCHHPSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-19-15-9-5-8-12-13(15)10-14(17-16(12)18)11-6-3-2-4-7-11/h2-10H,1H3,(H,17,18).
What are the key properties of 5-methoxy-3-phenyl-2H-isoquinolin-1-one?
5-methoxy-3-phenyl-2H-isoquinolin-1-one has a molecular weight of 251.29 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-phenyl-2H-isoquinolin-1-one is sourced from PubChem (CID 19802525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).