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

C40H46ClF2NO3Si — CID 169093064

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

1-[(1S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone (PubChem CID 169093064) has the molecular formula C40H46ClF2NO3Si and a molecular weight of 690.35 g/mol. Its IUPAC name is 1-[(1S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-5-(3-hydroxy-3-methylbutyl)-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(diphenyl)silyl]oxymethyl]-6-fluoro-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone
• PubChem CID: 169093064
• Molecular Formula: C40H46ClF2NO3Si
• Molecular Weight: 690.35 g/mol
• Exact Mass: 689.29
• IUPAC Name: 1-[(1S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone
• SMILES: C[C@H]1c2ccc(F)c(CCC(C)(C)O)c2C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C40H46ClF2NO3Si/c1-27-31-20-21-37(43)32(22-23-40(5,6)46)33(31)24-28(44(27)38(45)25-34-35(41)18-13-19-36(34)42)26-47-48(39(2,3)4,29-14-9-7-10-15-29)30-16-11-8-12-17-30/h7-21,27-28,46H,22-26H2,1-6H3/t27-,28+/m0/s1
• InChIKey: CZLBLNQXDCKSNV-WUFINQPMSA-N
• XLogP: 7.96
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.35
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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(diphenyl)silyl]oxymethyl]-6-fluoro-5-(3-hydroxy-3-methylbutyl)-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(diphenyl)silyl]oxymethyl]-6-fluoro-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone (CID 169093064) is 1-[(1S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-5-(3-hydroxy-3-methylbutyl)-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(diphenyl)silyl]oxymethyl]-6-fluoro-5-(3-hydroxy-3-methylbutyl)-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(diphenyl)silyl]oxymethyl]-6-fluoro-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone is C[C@H]1c2ccc(F)c(CCC(C)(C)O)c2C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)Cc1c(F)cccc1Cl.

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

The InChIKey is CZLBLNQXDCKSNV-WUFINQPMSA-N. The full InChI is InChI=1S/C40H46ClF2NO3Si/c1-27-31-20-21-37(43)32(22-23-40(5,6)46)33(31)24-28(44(27)38(45)25-34-35(41)18-13-19-36(34)42)26-47-48(39(2,3)4,29-14-9-7-10-15-29)30-16-11-8-12-17-30/h7-21,27-28,46H,22-26H2,1-6H3/t27-,28+/m0/s1.

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

1-[(1S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone has a molecular weight of 690.35 g/mol, XLogP of 7.96, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone is sourced from PubChem (CID 169093064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).