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

C16H21FN2O3Si — CID 161321462

IUPAC2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetaldehyde
SMILESC[Si](C)(C)CCOCn1nc(CC=O)c(=O)c2ccc(F)cc21
InChIInChI=1S/C16H21FN2O3Si/c1-23(2,3)9-8-22-11-19-15-10-12(17)4-5-13(15)16(21)14(18-19)6-7-20/h4-5,7,10H,6,8-9,11H2,1-3H3
InChIKeyVKEVXYKFPMPAAS-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.59
Rot. Bonds7

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

2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetaldehyde (PubChem CID 161321462) has the molecular formula C16H21FN2O3Si and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetaldehyde
PubChem CID161321462
Molecular FormulaC16H21FN2O3Si
Molecular Weight336.44 g/mol
Exact Mass336.13
IUPAC Name2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetaldehyde
SMILESC[Si](C)(C)CCOCn1nc(CC=O)c(=O)c2ccc(F)cc21
InChIInChI=1S/C16H21FN2O3Si/c1-23(2,3)9-8-22-11-19-15-10-12(17)4-5-13(15)16(21)14(18-19)6-7-20/h4-5,7,10H,6,8-9,11H2,1-3H3
InChIKeyVKEVXYKFPMPAAS-UHFFFAOYSA-N
XLogP2.59
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,4-Difluorophenyl)methyl]-3-methylcinnolin-4-one
CID 143796366
Methyl 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetate
CID 148734299
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-(trimethyl-lambda4-sulfanyl)ethoxymethyl]cinnolin-3-yl]acetaldehyde
CID 166786482
7,8-difluoro-2-methyl-5-oxo-3H-pyrazolo[1,5-a]quinoline-4-carbaldehyde
CID 169153286
2-[3-Chloro-6-oxo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-5-yl]-3-fluorobenzaldehyde
CID 171782028
2-[4-Oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetaldehyde
CID 163218978
1-Ethyl-3-methylcinnolin-4-one
CID 67950307
1-Butyl-3-(3,3-dimethylbutyl)cinnolin-4-one
CID 68980762
3-(3,3-Dimethylbutyl)-1-pentylcinnolin-4-one
CID 69030311
Ethane;3-methyl-1-propan-2-ylcinnolin-4-one
CID 143796360

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetaldehyde?
The IUPAC name of 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetaldehyde (CID 161321462) is 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetaldehyde?
The canonical SMILES for 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetaldehyde is C[Si](C)(C)CCOCn1nc(CC=O)c(=O)c2ccc(F)cc21.
What is the InChIKey of 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetaldehyde?
The InChIKey is VKEVXYKFPMPAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3Si/c1-23(2,3)9-8-22-11-19-15-10-12(17)4-5-13(15)16(21)14(18-19)6-7-20/h4-5,7,10H,6,8-9,11H2,1-3H3.
What are the key properties of 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetaldehyde?
2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetaldehyde has a molecular weight of 336.44 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 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]acetaldehyde is sourced from PubChem (CID 161321462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).