4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol

C32H40FNO2Si — CID 175724567

IUPAC4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol
SMILESCC1=N[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)Cc2c1ccc(F)c2CCC(C)(C)O
InChIInChI=1S/C32H40FNO2Si/c1-23-27-17-18-30(33)28(19-20-32(5,6)35)29(27)21-24(34-23)22-36-37(31(2,3)4,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-18,24,35H,19-22H2,1-6H3/t24-/m1/s1
InChIKeyOQAAAPBOWNDRNZ-XMMPIXPASA-N
MW517.76 g/mol
LogP5.84
Rot. Bonds8

About 4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol

4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol (PubChem CID 175724567) has the molecular formula C32H40FNO2Si and a molecular weight of 517.76 g/mol. Its IUPAC name is 4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol
PubChem CID175724567
Molecular FormulaC32H40FNO2Si
Molecular Weight517.76 g/mol
Exact Mass517.28
IUPAC Name4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol
SMILESCC1=N[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)Cc2c1ccc(F)c2CCC(C)(C)O
InChIInChI=1S/C32H40FNO2Si/c1-23-27-17-18-30(33)28(19-20-32(5,6)35)29(27)21-24(34-23)22-36-37(31(2,3)4,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-18,24,35H,19-22H2,1-6H3/t24-/m1/s1
InChIKeyOQAAAPBOWNDRNZ-XMMPIXPASA-N
XLogP5.84
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.76
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol?
The IUPAC name of 4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol (CID 175724567) is 4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol is CC1=N[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)Cc2c1ccc(F)c2CCC(C)(C)O.
What is the InChIKey of 4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol?
The InChIKey is OQAAAPBOWNDRNZ-XMMPIXPASA-N. The full InChI is InChI=1S/C32H40FNO2Si/c1-23-27-17-18-30(33)28(19-20-32(5,6)35)29(27)21-24(34-23)22-36-37(31(2,3)4,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-18,24,35H,19-22H2,1-6H3/t24-/m1/s1.
What are the key properties of 4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol?
4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol has a molecular weight of 517.76 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 175724567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).