methyl 2-[5-fluoro-1-oxo-6-(2-trimethylsilylethynyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate

C19H22FNO3Si — CID 163371001

IUPACmethyl 2-[5-fluoro-1-oxo-6-(2-trimethylsilylethynyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
SMILESCOC(=O)CN1CC2(CC2)c2c(ccc(C#C[Si](C)(C)C)c2F)C1=O
InChIInChI=1S/C19H22FNO3Si/c1-24-15(22)11-21-12-19(8-9-19)16-14(18(21)23)6-5-13(17(16)20)7-10-25(2,3)4/h5-6H,8-9,11-12H2,1-4H3
InChIKeyUSIXORRQCQZYTJ-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.71
Rot. Bonds2

About methyl 2-[5-fluoro-1-oxo-6-(2-trimethylsilylethynyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate

methyl 2-[5-fluoro-1-oxo-6-(2-trimethylsilylethynyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate (PubChem CID 163371001) has the molecular formula C19H22FNO3Si and a molecular weight of 359.47 g/mol. Its IUPAC name is methyl 2-[5-fluoro-1-oxo-6-(2-trimethylsilylethynyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-fluoro-1-oxo-6-(2-trimethylsilylethynyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
PubChem CID163371001
Molecular FormulaC19H22FNO3Si
Molecular Weight359.47 g/mol
Exact Mass359.14
IUPAC Namemethyl 2-[5-fluoro-1-oxo-6-(2-trimethylsilylethynyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
SMILESCOC(=O)CN1CC2(CC2)c2c(ccc(C#C[Si](C)(C)C)c2F)C1=O
InChIInChI=1S/C19H22FNO3Si/c1-24-15(22)11-21-12-19(8-9-19)16-14(18(21)23)6-5-13(17(16)20)7-10-25(2,3)4/h5-6H,8-9,11-12H2,1-4H3
InChIKeyUSIXORRQCQZYTJ-UHFFFAOYSA-N
XLogP2.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-fluoro-1-oxo-6-(2-trimethylsilylethynyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
The IUPAC name of methyl 2-[5-fluoro-1-oxo-6-(2-trimethylsilylethynyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate (CID 163371001) is methyl 2-[5-fluoro-1-oxo-6-(2-trimethylsilylethynyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-fluoro-1-oxo-6-(2-trimethylsilylethynyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
The canonical SMILES for methyl 2-[5-fluoro-1-oxo-6-(2-trimethylsilylethynyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate is COC(=O)CN1CC2(CC2)c2c(ccc(C#C[Si](C)(C)C)c2F)C1=O.
What is the InChIKey of methyl 2-[5-fluoro-1-oxo-6-(2-trimethylsilylethynyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
The InChIKey is USIXORRQCQZYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO3Si/c1-24-15(22)11-21-12-19(8-9-19)16-14(18(21)23)6-5-13(17(16)20)7-10-25(2,3)4/h5-6H,8-9,11-12H2,1-4H3.
What are the key properties of methyl 2-[5-fluoro-1-oxo-6-(2-trimethylsilylethynyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
methyl 2-[5-fluoro-1-oxo-6-(2-trimethylsilylethynyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate has a molecular weight of 359.47 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-fluoro-1-oxo-6-(2-trimethylsilylethynyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate is sourced from PubChem (CID 163371001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).