2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetic acid

C16H21FN2O4Si — CID 153170042

IUPAC2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetic acid
SMILESC[Si](C)(C)CCOCn1nc(CC(=O)O)c(=O)c2ccc(F)cc21
InChIInChI=1S/C16H21FN2O4Si/c1-24(2,3)7-6-23-10-19-14-8-11(17)4-5-12(14)16(22)13(18-19)9-15(20)21/h4-5,8H,6-7,9-10H2,1-3H3,(H,20,21)
InChIKeyWEAMYUMNXOZSRL-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.47
Rot. Bonds7

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

2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetic acid (PubChem CID 153170042) has the molecular formula C16H21FN2O4Si and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetic acid
PubChem CID153170042
Molecular FormulaC16H21FN2O4Si
Molecular Weight352.44 g/mol
Exact Mass352.13
IUPAC Name2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetic acid
SMILESC[Si](C)(C)CCOCn1nc(CC(=O)O)c(=O)c2ccc(F)cc21
InChIInChI=1S/C16H21FN2O4Si/c1-24(2,3)7-6-23-10-19-14-8-11(17)4-5-12(14)16(22)13(18-19)9-15(20)21/h4-5,8H,6-7,9-10H2,1-3H3,(H,20,21)
InChIKeyWEAMYUMNXOZSRL-UHFFFAOYSA-N
XLogP2.47
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Methyl 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetate
CID 148734299
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-[7-(1,1-Difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetic acid
CID 163218894
2-[1-Ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetic acid
CID 163218933
2-[1-Ethyl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetic acid
CID 163218940
Ethyl 2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate
CID 163218986
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
Ethyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate
CID 163219030
2-(1-Isopropyl-4-oxo-7-(trifluoromethyl)-1,4-dihydrocinnolin-3-yl)acetic acid
CID 163219047

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetic acid?
The IUPAC name of 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetic acid (CID 153170042) is 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetic acid.
What is the SMILES notation for 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetic acid?
The canonical SMILES for 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetic acid is C[Si](C)(C)CCOCn1nc(CC(=O)O)c(=O)c2ccc(F)cc21.
What is the InChIKey of 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetic acid?
The InChIKey is WEAMYUMNXOZSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O4Si/c1-24(2,3)7-6-23-10-19-14-8-11(17)4-5-12(14)16(22)13(18-19)9-15(20)21/h4-5,8H,6-7,9-10H2,1-3H3,(H,20,21).
What are the key properties of 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetic acid?
2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetic acid has a molecular weight of 352.44 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetic acid is sourced from PubChem (CID 153170042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).