4-bromo-2-(3-methoxypropyl)-5,6,7,8-tetrahydroisoquinolin-1-one

C13H18BrNO2 — CID 138046992

IUPAC4-bromo-2-(3-methoxypropyl)-5,6,7,8-tetrahydroisoquinolin-1-one
SMILESCOCCCn1cc(Br)c2c(c1=O)CCCC2
InChIInChI=1S/C13H18BrNO2/c1-17-8-4-7-15-9-12(14)10-5-2-3-6-11(10)13(15)16/h9H,2-8H2,1H3
InChIKeyHWMRYVMDFJFQIX-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.53
Rot. Bonds4

About 4-bromo-2-(3-methoxypropyl)-5,6,7,8-tetrahydroisoquinolin-1-one

4-bromo-2-(3-methoxypropyl)-5,6,7,8-tetrahydroisoquinolin-1-one (PubChem CID 138046992) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 4-bromo-2-(3-methoxypropyl)-5,6,7,8-tetrahydroisoquinolin-1-one.

Molecular Properties

Compound Name4-bromo-2-(3-methoxypropyl)-5,6,7,8-tetrahydroisoquinolin-1-one
PubChem CID138046992
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name4-bromo-2-(3-methoxypropyl)-5,6,7,8-tetrahydroisoquinolin-1-one
SMILESCOCCCn1cc(Br)c2c(c1=O)CCCC2
InChIInChI=1S/C13H18BrNO2/c1-17-8-4-7-15-9-12(14)10-5-2-3-6-11(10)13(15)16/h9H,2-8H2,1H3
InChIKeyHWMRYVMDFJFQIX-UHFFFAOYSA-N
XLogP2.53
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-bromo-2-(3-methoxypropyl)-5,6,7,8-tetrahydroisoquinolin-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 4-bromo-2-(3-methoxypropyl)-5,6,7,8-tetrahydroisoquinolin-1-one?
The IUPAC name of 4-bromo-2-(3-methoxypropyl)-5,6,7,8-tetrahydroisoquinolin-1-one (CID 138046992) is 4-bromo-2-(3-methoxypropyl)-5,6,7,8-tetrahydroisoquinolin-1-one.
What is the SMILES notation for 4-bromo-2-(3-methoxypropyl)-5,6,7,8-tetrahydroisoquinolin-1-one?
The canonical SMILES for 4-bromo-2-(3-methoxypropyl)-5,6,7,8-tetrahydroisoquinolin-1-one is COCCCn1cc(Br)c2c(c1=O)CCCC2.
What is the InChIKey of 4-bromo-2-(3-methoxypropyl)-5,6,7,8-tetrahydroisoquinolin-1-one?
The InChIKey is HWMRYVMDFJFQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-17-8-4-7-15-9-12(14)10-5-2-3-6-11(10)13(15)16/h9H,2-8H2,1H3.
What are the key properties of 4-bromo-2-(3-methoxypropyl)-5,6,7,8-tetrahydroisoquinolin-1-one?
4-bromo-2-(3-methoxypropyl)-5,6,7,8-tetrahydroisoquinolin-1-one has a molecular weight of 300.20 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-methoxypropyl)-5,6,7,8-tetrahydroisoquinolin-1-one is sourced from PubChem (CID 138046992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).