tert-butyl 6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C25H31F3N2O4Si — CID 140774257

IUPACtert-butyl 6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(OC(F)F)ccc2C1C(=O)Nc1ccc([Si](C)(C)C)c(F)c1
InChIInChI=1S/C25H31F3N2O4Si/c1-25(2,3)34-24(32)30-12-11-15-13-17(33-23(27)28)8-9-18(15)21(30)22(31)29-16-7-10-20(19(26)14-16)35(4,5)6/h7-10,13-14,21,23H,11-12H2,1-6H3,(H,29,31)
InChIKeyMNZIQXHIIOCMIM-UHFFFAOYSA-N
MW508.61 g/mol
LogP5.45
Rot. Bonds5

About tert-butyl 6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 140774257) has the molecular formula C25H31F3N2O4Si and a molecular weight of 508.61 g/mol. Its IUPAC name is tert-butyl 6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID140774257
Molecular FormulaC25H31F3N2O4Si
Molecular Weight508.61 g/mol
Exact Mass508.20
IUPAC Nametert-butyl 6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(OC(F)F)ccc2C1C(=O)Nc1ccc([Si](C)(C)C)c(F)c1
InChIInChI=1S/C25H31F3N2O4Si/c1-25(2,3)34-24(32)30-12-11-15-13-17(33-23(27)28)8-9-18(15)21(30)22(31)29-16-7-10-20(19(26)14-16)35(4,5)6/h7-10,13-14,21,23H,11-12H2,1-6H3,(H,29,31)
InChIKeyMNZIQXHIIOCMIM-UHFFFAOYSA-N
XLogP5.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.61
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
CID 162545072
5-[(1R)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
CID 140774188
tert-butyl (1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 140774269
tert-butyl 1-[(4-tert-butyl-3-chlorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121316397
tert-butyl (1R)-6-ethoxy-1-[[4-(1-ethoxy-2-methylpropan-2-yl)-3,5-difluorophenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 131735747
(1R)-1-[(4-tert-butyl-3-fluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 121316403
tert-butyl 2-[3-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutylidene]acetate
CID 131735728
tert-butyl 2-[3-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate
CID 131735729
N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-(3-methylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 140774071
4-[6-(2,2-difluoroethoxy)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid
CID 162545075
(1R)-N-(3-fluoro-4-trimethylsilylphenyl)-6-(methoxymethyl)-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 140897388
5-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 140774194

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 140774257) is tert-butyl 6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(OC(F)F)ccc2C1C(=O)Nc1ccc([Si](C)(C)C)c(F)c1.
What is the InChIKey of tert-butyl 6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is MNZIQXHIIOCMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O4Si/c1-25(2,3)34-24(32)30-12-11-15-13-17(33-23(27)28)8-9-18(15)21(30)22(31)29-16-7-10-20(19(26)14-16)35(4,5)6/h7-10,13-14,21,23H,11-12H2,1-6H3,(H,29,31).
What are the key properties of tert-butyl 6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 508.61 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 140774257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).