methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(2-trimethylsilylethynyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate

C29H34F3NO2Si — CID 140879497

IUPACmethyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(2-trimethylsilylethynyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)c(C2c3ccc(C#C[Si](C)(C)C)cc3CC(C)N2CC(C)(C)F)c(F)c1
InChIInChI=1S/C29H34F3NO2Si/c1-19-14-22-15-20(12-13-36(5,6)7)8-10-23(22)28(33(19)18-29(2,3)32)27-24(30)16-21(17-25(27)31)9-11-26(34)35-4/h8-11,15-17,19,28H,14,18H2,1-7H3/b11-9+
InChIKeyXCXNFJZOXFDKQI-PKNBQFBNSA-N
MW513.68 g/mol
LogP6.46
Rot. Bonds5

About methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(2-trimethylsilylethynyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate

methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(2-trimethylsilylethynyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate (PubChem CID 140879497) has the molecular formula C29H34F3NO2Si and a molecular weight of 513.68 g/mol. Its IUPAC name is methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(2-trimethylsilylethynyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(2-trimethylsilylethynyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate
PubChem CID140879497
Molecular FormulaC29H34F3NO2Si
Molecular Weight513.68 g/mol
Exact Mass513.23
IUPAC Namemethyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(2-trimethylsilylethynyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)c(C2c3ccc(C#C[Si](C)(C)C)cc3CC(C)N2CC(C)(C)F)c(F)c1
InChIInChI=1S/C29H34F3NO2Si/c1-19-14-22-15-20(12-13-36(5,6)7)8-10-23(22)28(33(19)18-29(2,3)32)27-24(30)16-21(17-25(27)31)9-11-26(34)35-4/h8-11,15-17,19,28H,14,18H2,1-7H3/b11-9+
InChIKeyXCXNFJZOXFDKQI-PKNBQFBNSA-N
XLogP6.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(2-trimethylsilylethynyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(2-trimethylsilylethynyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate (CID 140879497) is methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(2-trimethylsilylethynyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(2-trimethylsilylethynyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(2-trimethylsilylethynyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate is COC(=O)/C=C/c1cc(F)c(C2c3ccc(C#C[Si](C)(C)C)cc3CC(C)N2CC(C)(C)F)c(F)c1.
What is the InChIKey of methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(2-trimethylsilylethynyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate?
The InChIKey is XCXNFJZOXFDKQI-PKNBQFBNSA-N. The full InChI is InChI=1S/C29H34F3NO2Si/c1-19-14-22-15-20(12-13-36(5,6)7)8-10-23(22)28(33(19)18-29(2,3)32)27-24(30)16-21(17-25(27)31)9-11-26(34)35-4/h8-11,15-17,19,28H,14,18H2,1-7H3/b11-9+.
What are the key properties of methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(2-trimethylsilylethynyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate?
methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(2-trimethylsilylethynyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate has a molecular weight of 513.68 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(2-trimethylsilylethynyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 140879497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).