5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)(18F)benzamide

C24H30BrFN2O4 — CID 16737193

About 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)(18F)benzamide

5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)(18F)benzamide (PubChem CID 16737193) has the molecular formula C24H30BrFN2O4 and a molecular weight of 508.42 g/mol. Its IUPAC name is 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)(18F)benzamide.

Molecular Properties

• Compound Name: 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)(18F)benzamide
• PubChem CID: 16737193
• Molecular Formula: C24H30BrFN2O4
• Molecular Weight: 508.42 g/mol
• Exact Mass: 507.14
• IUPAC Name: 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)(18F)benzamide
• SMILES: COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(Br)ccc1OCC[18F])CC2
• InChI: InChI=1S/C24H30BrFN2O4/c1-30-22-13-17-7-11-28(16-18(17)14-23(22)31-2)10-4-3-9-27-24(29)20-15-19(25)5-6-21(20)32-12-8-26/h5-6,13-15H,3-4,7-12,16H2,1-2H3,(H,27,29)/i26-1
• InChIKey: RVFWCFRZVLIRPT-KPVNRNJOSA-N
• XLogP: 4.38
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.42
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)(18F)benzamide?

The IUPAC name of 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)(18F)benzamide (CID 16737193) is 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)(18F)benzamide.

What is the SMILES notation for 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)(18F)benzamide?

The canonical SMILES for 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)(18F)benzamide is COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(Br)ccc1OCC[18F])CC2.

What is the InChIKey of 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)(18F)benzamide?

The InChIKey is RVFWCFRZVLIRPT-KPVNRNJOSA-N. The full InChI is InChI=1S/C24H30BrFN2O4/c1-30-22-13-17-7-11-28(16-18(17)14-23(22)31-2)10-4-3-9-27-24(29)20-15-19(25)5-6-21(20)32-12-8-26/h5-6,13-15H,3-4,7-12,16H2,1-2H3,(H,27,29)/i26-1.

What are the key properties of 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)(18F)benzamide?

5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)(18F)benzamide has a molecular weight of 508.42 g/mol, XLogP of 4.38, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)(18F)benzamide is sourced from PubChem (CID 16737193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).