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

C35H35BrClF2NO2Si — CID 169093055

IUPAC1-[(1S,3R)-5-bromo-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone
SMILESC[C@H]1c2ccc(F)c(Br)c2C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C35H35BrClF2NO2Si/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
InChIKeyCBPOMKPTQHRIMP-BJKOFHAPSA-N
MW683.11 g/mol
LogP8.01
Rot. Bonds7

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-chloro-6-fluorophenyl)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-chloro-6-fluorophenyl)ethanone (PubChem CID 169093055) has the molecular formula C35H35BrClF2NO2Si and a molecular weight of 683.11 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-chloro-6-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(1S,3R)-5-bromo-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone
PubChem CID169093055
Molecular FormulaC35H35BrClF2NO2Si
Molecular Weight683.11 g/mol
Exact Mass681.13
IUPAC Name1-[(1S,3R)-5-bromo-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone
SMILESC[C@H]1c2ccc(F)c(Br)c2C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C35H35BrClF2NO2Si/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
InChIKeyCBPOMKPTQHRIMP-BJKOFHAPSA-N
XLogP8.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.11
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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-chloro-6-fluorophenyl)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-chloro-6-fluorophenyl)ethanone (CID 169093055) 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-chloro-6-fluorophenyl)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-chloro-6-fluorophenyl)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-chloro-6-fluorophenyl)ethanone is C[C@H]1c2ccc(F)c(Br)c2C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)Cc1c(F)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-chloro-6-fluorophenyl)ethanone?
The InChIKey is CBPOMKPTQHRIMP-BJKOFHAPSA-N. The full InChI is InChI=1S/C35H35BrClF2NO2Si/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-chloro-6-fluorophenyl)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-chloro-6-fluorophenyl)ethanone has a molecular weight of 683.11 g/mol, XLogP of 8.01, 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-chloro-6-fluorophenyl)ethanone is sourced from PubChem (CID 169093055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).