1-(2-bromophenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one

C17H16BrNO3 — CID 3848893

IUPAC1-(2-bromophenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one
SMILESCOc1cc2c(cc1OC)C(c1ccccc1Br)NC(=O)C2
InChIInChI=1S/C17H16BrNO3/c1-21-14-7-10-8-16(20)19-17(12(10)9-15(14)22-2)11-5-3-4-6-13(11)18/h3-7,9,17H,8H2,1-2H3,(H,19,20)
InChIKeyWSMLFFKXPIRZOB-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.23
Rot. Bonds3

About 1-(2-bromophenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one

1-(2-bromophenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 3848893) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is 1-(2-bromophenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name1-(2-bromophenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID3848893
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name1-(2-bromophenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one
SMILESCOc1cc2c(cc1OC)C(c1ccccc1Br)NC(=O)C2
InChIInChI=1S/C17H16BrNO3/c1-21-14-7-10-8-16(20)19-17(12(10)9-15(14)22-2)11-5-3-4-6-13(11)18/h3-7,9,17H,8H2,1-2H3,(H,19,20)
InChIKeyWSMLFFKXPIRZOB-UHFFFAOYSA-N
XLogP3.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 1-(2-bromophenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one (CID 3848893) is 1-(2-bromophenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 1-(2-bromophenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 1-(2-bromophenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one is COc1cc2c(cc1OC)C(c1ccccc1Br)NC(=O)C2.
What is the InChIKey of 1-(2-bromophenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is WSMLFFKXPIRZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3/c1-21-14-7-10-8-16(20)19-17(12(10)9-15(14)22-2)11-5-3-4-6-13(11)18/h3-7,9,17H,8H2,1-2H3,(H,19,20).
What are the key properties of 1-(2-bromophenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one?
1-(2-bromophenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 362.22 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 3848893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).