1-[(1S,3R)-5-bromo-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone

C35H35BrCl2FNO2Si — CID 169093056

About 1-[(1S,3R)-5-bromo-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone

1-[(1S,3R)-5-bromo-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone (PubChem CID 169093056) has the molecular formula C35H35BrCl2FNO2Si and a molecular weight of 699.56 g/mol. Its IUPAC name is 1-[(1S,3R)-5-bromo-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(1S,3R)-5-bromo-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone
• PubChem CID: 169093056
• Molecular Formula: C35H35BrCl2FNO2Si
• Molecular Weight: 699.56 g/mol
• Exact Mass: 697.10
• IUPAC Name: 1-[(1S,3R)-5-bromo-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone
• SMILES: C[C@H]1c2ccc(F)c(Br)c2C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C35H35BrCl2FNO2Si/c1-23-27-18-19-32(39)34(36)28(27)20-24(40(23)33(41)21-29-30(37)16-11-17-31(29)38)22-42-43(35(2,3)4,25-12-7-5-8-13-25)26-14-9-6-10-15-26/h5-19,23-24H,20-22H2,1-4H3/t23-,24+/m0/s1
• InChIKey: NXDYPMRUCMQZTG-BJKOFHAPSA-N
• XLogP: 8.53
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.56
LogP ≤ 5	8.53
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(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone?

The IUPAC name of 1-[(1S,3R)-5-bromo-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone (CID 169093056) is 1-[(1S,3R)-5-bromo-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone.

What is the SMILES notation for 1-[(1S,3R)-5-bromo-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone?

The canonical SMILES for 1-[(1S,3R)-5-bromo-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone is C[C@H]1c2ccc(F)c(Br)c2C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)Cc1c(Cl)cccc1Cl.

What is the InChIKey of 1-[(1S,3R)-5-bromo-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone?

The InChIKey is NXDYPMRUCMQZTG-BJKOFHAPSA-N. The full InChI is InChI=1S/C35H35BrCl2FNO2Si/c1-23-27-18-19-32(39)34(36)28(27)20-24(40(23)33(41)21-29-30(37)16-11-17-31(29)38)22-42-43(35(2,3)4,25-12-7-5-8-13-25)26-14-9-6-10-15-26/h5-19,23-24H,20-22H2,1-4H3/t23-,24+/m0/s1.

What are the key properties of 1-[(1S,3R)-5-bromo-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone?

1-[(1S,3R)-5-bromo-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone has a molecular weight of 699.56 g/mol, XLogP of 8.53, 7 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(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone is sourced from PubChem (CID 169093056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).