1-ethyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one

C22H33F3N2O2Si — CID 163219028

IUPAC1-ethyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one
SMILESCCn1nc(CCO[Si](C(C)C)(C(C)C)C(C)C)c(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C22H33F3N2O2Si/c1-8-27-20-13-17(22(23,24)25)9-10-18(20)21(28)19(26-27)11-12-29-30(14(2)3,15(4)5)16(6)7/h9-10,13-16H,8,11-12H2,1-7H3
InChIKeyMCBAPDLBFXTAPW-UHFFFAOYSA-N
MW442.60 g/mol
LogP6.17
Rot. Bonds8

About 1-ethyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one

1-ethyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one (PubChem CID 163219028) has the molecular formula C22H33F3N2O2Si and a molecular weight of 442.60 g/mol. Its IUPAC name is 1-ethyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one.

Molecular Properties

Compound Name1-ethyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one
PubChem CID163219028
Molecular FormulaC22H33F3N2O2Si
Molecular Weight442.60 g/mol
Exact Mass442.23
IUPAC Name1-ethyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one
SMILESCCn1nc(CCO[Si](C(C)C)(C(C)C)C(C)C)c(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C22H33F3N2O2Si/c1-8-27-20-13-17(22(23,24)25)9-10-18(20)21(28)19(26-27)11-12-29-30(14(2)3,15(4)5)16(6)7/h9-10,13-16H,8,11-12H2,1-7H3
InChIKeyMCBAPDLBFXTAPW-UHFFFAOYSA-N
XLogP6.17
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
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
1-Propan-2-yl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one
CID 163204513
1-Cyclopropyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one
CID 163218876
2-[7-(1,1-Difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetic acid
CID 163218894
3-Ethyl-1-propan-2-yl-7-(trifluoromethyl)cinnolin-4-one
CID 163218895
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
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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one?
The IUPAC name of 1-ethyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one (CID 163219028) is 1-ethyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one.
What is the SMILES notation for 1-ethyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one?
The canonical SMILES for 1-ethyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one is CCn1nc(CCO[Si](C(C)C)(C(C)C)C(C)C)c(=O)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 1-ethyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one?
The InChIKey is MCBAPDLBFXTAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N2O2Si/c1-8-27-20-13-17(22(23,24)25)9-10-18(20)21(28)19(26-27)11-12-29-30(14(2)3,15(4)5)16(6)7/h9-10,13-16H,8,11-12H2,1-7H3.
What are the key properties of 1-ethyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one?
1-ethyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one has a molecular weight of 442.60 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one is sourced from PubChem (CID 163219028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).