methyl 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetate

C17H23FN2O4Si — CID 148734299

IUPACmethyl 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetate
SMILESCOC(=O)Cc1nn(COCC[Si](C)(C)C)c2cc(F)ccc2c1=O
InChIInChI=1S/C17H23FN2O4Si/c1-23-16(21)10-14-17(22)13-6-5-12(18)9-15(13)20(19-14)11-24-7-8-25(2,3)4/h5-6,9H,7-8,10-11H2,1-4H3
InChIKeyOBOXADBYHFGSMU-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.56
Rot. Bonds7

About methyl 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetate

methyl 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetate (PubChem CID 148734299) has the molecular formula C17H23FN2O4Si and a molecular weight of 366.47 g/mol. Its IUPAC name is methyl 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetate
PubChem CID148734299
Molecular FormulaC17H23FN2O4Si
Molecular Weight366.47 g/mol
Exact Mass366.14
IUPAC Namemethyl 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetate
SMILESCOC(=O)Cc1nn(COCC[Si](C)(C)C)c2cc(F)ccc2c1=O
InChIInChI=1S/C17H23FN2O4Si/c1-23-16(21)10-14-17(22)13-6-5-12(18)9-15(13)20(19-14)11-24-7-8-25(2,3)4/h5-6,9H,7-8,10-11H2,1-4H3
InChIKeyOBOXADBYHFGSMU-UHFFFAOYSA-N
XLogP2.56
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-(6-ethyl-1-methyl-4-oxocinnolin-3-yl)propanoate
CID 324296
2-[7-Fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetic acid
CID 153170042
7-Fluoro-3-(2-hydroxyethyl)-1-(2-trimethylsilylethoxymethyl)cinnolin-4-one
CID 157306987
2-[7-Fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetaldehyde
CID 161321462
1-Propan-2-yl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one
CID 163204513
2-[1-Ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetic acid
CID 163218933
Methyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate
CID 163218964
Ethyl 2-[1-cyclopropyl-7-(1,1-difluoroethyl)-4-oxocinnolin-3-yl]acetate
CID 163218969
Ethyl 2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate
CID 163218986
1-Cyclopropyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one
CID 163219006
Ethyl 2-[7-(1,1-difluoroethyl)-1-ethyl-4-oxocinnolin-3-yl]acetate
CID 163219010
1-Ethyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one
CID 163219028

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetate?
The IUPAC name of methyl 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetate (CID 148734299) is methyl 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetate?
The canonical SMILES for methyl 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetate is COC(=O)Cc1nn(COCC[Si](C)(C)C)c2cc(F)ccc2c1=O.
What is the InChIKey of methyl 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetate?
The InChIKey is OBOXADBYHFGSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O4Si/c1-23-16(21)10-14-17(22)13-6-5-12(18)9-15(13)20(19-14)11-24-7-8-25(2,3)4/h5-6,9H,7-8,10-11H2,1-4H3.
What are the key properties of methyl 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetate?
methyl 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetate has a molecular weight of 366.47 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetate is sourced from PubChem (CID 148734299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).