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

C33H49ClF3NO3Si2 — CID 169093053

IUPAC1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(3S)-4,4-difluoro-3-methyl-3-trimethylsilyloxybutyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone
SMILESC[C@H]1c2cccc(CC[C@](C)(O[Si](C)(C)C)C(F)F)c2C[C@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C33H49ClF3NO3Si2/c1-22-25-14-11-13-23(17-18-33(5,31(36)37)41-42(6,7)8)26(25)19-24(21-40-43(9,10)32(2,3)4)38(22)30(39)20-27-28(34)15-12-16-29(27)35/h11-16,22,24,31H,17-21H2,1-10H3/t22-,24+,33-/m0/s1
InChIKeyUYJHWPYLBIXAEE-VPSFTVEISA-N
MW656.38 g/mol
LogP9.37
Rot. Bonds11

About 1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(3S)-4,4-difluoro-3-methyl-3-trimethylsilyloxybutyl]-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-[(3S)-4,4-difluoro-3-methyl-3-trimethylsilyloxybutyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone (PubChem CID 169093053) has the molecular formula C33H49ClF3NO3Si2 and a molecular weight of 656.38 g/mol. Its IUPAC name is 1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(3S)-4,4-difluoro-3-methyl-3-trimethylsilyloxybutyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(3S)-4,4-difluoro-3-methyl-3-trimethylsilyloxybutyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone
PubChem CID169093053
Molecular FormulaC33H49ClF3NO3Si2
Molecular Weight656.38 g/mol
Exact Mass655.29
IUPAC Name1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(3S)-4,4-difluoro-3-methyl-3-trimethylsilyloxybutyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone
SMILESC[C@H]1c2cccc(CC[C@](C)(O[Si](C)(C)C)C(F)F)c2C[C@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C33H49ClF3NO3Si2/c1-22-25-14-11-13-23(17-18-33(5,31(36)37)41-42(6,7)8)26(25)19-24(21-40-43(9,10)32(2,3)4)38(22)30(39)20-27-28(34)15-12-16-29(27)35/h11-16,22,24,31H,17-21H2,1-10H3/t22-,24+,33-/m0/s1
InChIKeyUYJHWPYLBIXAEE-VPSFTVEISA-N
XLogP9.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.38
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone
CID 163975183
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
2-(2-chloro-6-fluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-pyrazolidin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155295332
1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-chloro-4-(2-chlorophenyl)butan-1-one
CID 175075013
2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;4-hydroxybenzoic acid
CID 146035883
(2,6-dichlorophenyl)-[(1S,3R)-5-(4,4-difluoro-3-hydroxy-3-methylbutyl)-3-(hydroxymethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 175451848
2-(2-chloro-6-fluorophenyl)-1-[(1S,3R)-6-fluoro-3-(hydroxymethyl)-5-[(1R)-2-(2-hydroxypropan-2-yl)cyclopropyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 170422613
2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-[(1S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 163241880
[(1S,3R)-2-[2-(3,5-dichloro-1-methylindazol-4-yl)acetyl]-5-(2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl (2S)-2-amino-4-methylpentanoate
CID 164530236
1-[(1S)-5-(2-aminoethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone
CID 121273096
2-(2-chloro-6-fluorophenyl)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 39807762
2-(2-chloro-6-fluorophenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 25252634

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(3S)-4,4-difluoro-3-methyl-3-trimethylsilyloxybutyl]-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-[(3S)-4,4-difluoro-3-methyl-3-trimethylsilyloxybutyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone (CID 169093053) is 1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(3S)-4,4-difluoro-3-methyl-3-trimethylsilyloxybutyl]-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-[(3S)-4,4-difluoro-3-methyl-3-trimethylsilyloxybutyl]-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-[(3S)-4,4-difluoro-3-methyl-3-trimethylsilyloxybutyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone is C[C@H]1c2cccc(CC[C@](C)(O[Si](C)(C)C)C(F)F)c2C[C@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of 1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(3S)-4,4-difluoro-3-methyl-3-trimethylsilyloxybutyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
The InChIKey is UYJHWPYLBIXAEE-VPSFTVEISA-N. The full InChI is InChI=1S/C33H49ClF3NO3Si2/c1-22-25-14-11-13-23(17-18-33(5,31(36)37)41-42(6,7)8)26(25)19-24(21-40-43(9,10)32(2,3)4)38(22)30(39)20-27-28(34)15-12-16-29(27)35/h11-16,22,24,31H,17-21H2,1-10H3/t22-,24+,33-/m0/s1.
What are the key properties of 1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(3S)-4,4-difluoro-3-methyl-3-trimethylsilyloxybutyl]-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-[(3S)-4,4-difluoro-3-methyl-3-trimethylsilyloxybutyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone has a molecular weight of 656.38 g/mol, XLogP of 9.37, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(3S)-4,4-difluoro-3-methyl-3-trimethylsilyloxybutyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone is sourced from PubChem (CID 169093053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).