1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone

C25H32BrClFNO2Si — CID 151605730

About 1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone

1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone (PubChem CID 151605730) has the molecular formula C25H32BrClFNO2Si and a molecular weight of 540.98 g/mol. Its IUPAC name is 1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone
• PubChem CID: 151605730
• Molecular Formula: C25H32BrClFNO2Si
• Molecular Weight: 540.98 g/mol
• Exact Mass: 539.11
• IUPAC Name: 1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone
• SMILES: C[C@H]1c2cccc(Br)c2C[C@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)Cc1ccc(F)cc1Cl
• InChI: InChI=1S/C25H32BrClFNO2Si/c1-16-20-8-7-9-22(26)21(20)14-19(15-31-32(5,6)25(2,3)4)29(16)24(30)12-17-10-11-18(28)13-23(17)27/h7-11,13,16,19H,12,14-15H2,1-6H3/t16-,19+/m0/s1
• InChIKey: QLKSEYNBYHVXLI-QFBILLFUSA-N
• XLogP: 7.32
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.98
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone?

The IUPAC name of 1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone (CID 151605730) is 1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone.

What is the SMILES notation for 1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone?

The canonical SMILES for 1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone is C[C@H]1c2cccc(Br)c2C[C@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)Cc1ccc(F)cc1Cl.

What is the InChIKey of 1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone?

The InChIKey is QLKSEYNBYHVXLI-QFBILLFUSA-N. The full InChI is InChI=1S/C25H32BrClFNO2Si/c1-16-20-8-7-9-22(26)21(20)14-19(15-31-32(5,6)25(2,3)4)29(16)24(30)12-17-10-11-18(28)13-23(17)27/h7-11,13,16,19H,12,14-15H2,1-6H3/t16-,19+/m0/s1.

What are the key properties of 1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone?

1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone has a molecular weight of 540.98 g/mol, XLogP of 7.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone is sourced from PubChem (CID 151605730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).