1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone

C27H35ClFNO2Si — CID 123533247

About 1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone

1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone (PubChem CID 123533247) has the molecular formula C27H35ClFNO2Si and a molecular weight of 488.12 g/mol. Its IUPAC name is 1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone
• PubChem CID: 123533247
• Molecular Formula: C27H35ClFNO2Si
• Molecular Weight: 488.12 g/mol
• Exact Mass: 487.21
• IUPAC Name: 1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone
• SMILES: C=Cc1cccc2c1C[C@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)Cc1c(F)cccc1Cl)[C@H]2C
• InChI: InChI=1S/C27H35ClFNO2Si/c1-8-19-11-9-12-21-18(2)30(26(31)16-23-24(28)13-10-14-25(23)29)20(15-22(19)21)17-32-33(6,7)27(3,4)5/h8-14,18,20H,1,15-17H2,2-7H3/t18-,20+/m0/s1
• InChIKey: WYFGMMJHFBTTEZ-AZUAARDMSA-N
• XLogP: 7.20
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.12
LogP ≤ 5	7.20
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)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone?

The IUPAC name of 1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone (CID 123533247) is 1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone.

What is the SMILES notation for 1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone?

The canonical SMILES for 1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone is C=Cc1cccc2c1C[C@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)Cc1c(F)cccc1Cl)[C@H]2C.

What is the InChIKey of 1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone?

The InChIKey is WYFGMMJHFBTTEZ-AZUAARDMSA-N. The full InChI is InChI=1S/C27H35ClFNO2Si/c1-8-19-11-9-12-21-18(2)30(26(31)16-23-24(28)13-10-14-25(23)29)20(15-22(19)21)17-32-33(6,7)27(3,4)5/h8-14,18,20H,1,15-17H2,2-7H3/t18-,20+/m0/s1.

What are the key properties of 1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone?

1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone has a molecular weight of 488.12 g/mol, XLogP of 7.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone is sourced from PubChem (CID 123533247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).