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

C23H33F3N2O2Si — CID 163219006

IUPAC1-cyclopropyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one
SMILESCC(C)[Si](OCCc1nn(C2CC2)c2cc(C(F)(F)F)ccc2c1=O)(C(C)C)C(C)C
InChIInChI=1S/C23H33F3N2O2Si/c1-14(2)31(15(3)4,16(5)6)30-12-11-20-22(29)19-10-7-17(23(24,25)26)13-21(19)28(27-20)18-8-9-18/h7,10,13-16,18H,8-9,11-12H2,1-6H3
InChIKeyYJWYOTSXEJGLCO-UHFFFAOYSA-N
MW454.61 g/mol
LogP6.48
Rot. Bonds8

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

1-cyclopropyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one (PubChem CID 163219006) has the molecular formula C23H33F3N2O2Si and a molecular weight of 454.61 g/mol. Its IUPAC name is 1-cyclopropyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one.

Molecular Properties

Compound Name1-cyclopropyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one
PubChem CID163219006
Molecular FormulaC23H33F3N2O2Si
Molecular Weight454.61 g/mol
Exact Mass454.23
IUPAC Name1-cyclopropyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one
SMILESCC(C)[Si](OCCc1nn(C2CC2)c2cc(C(F)(F)F)ccc2c1=O)(C(C)C)C(C)C
InChIInChI=1S/C23H33F3N2O2Si/c1-14(2)31(15(3)4,16(5)6)30-12-11-20-22(29)19-10-7-17(23(24,25)26)13-21(19)28(27-20)18-8-9-18/h7,10,13-16,18H,8-9,11-12H2,1-6H3
InChIKeyYJWYOTSXEJGLCO-UHFFFAOYSA-N
XLogP6.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.48
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
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
Ethyl 2-[7-(1,1-difluoroethyl)-1-ethyl-4-oxocinnolin-3-yl]acetate
CID 163219010

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one?
The IUPAC name of 1-cyclopropyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one (CID 163219006) is 1-cyclopropyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one.
What is the SMILES notation for 1-cyclopropyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one?
The canonical SMILES for 1-cyclopropyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one is CC(C)[Si](OCCc1nn(C2CC2)c2cc(C(F)(F)F)ccc2c1=O)(C(C)C)C(C)C.
What is the InChIKey of 1-cyclopropyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one?
The InChIKey is YJWYOTSXEJGLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3N2O2Si/c1-14(2)31(15(3)4,16(5)6)30-12-11-20-22(29)19-10-7-17(23(24,25)26)13-21(19)28(27-20)18-8-9-18/h7,10,13-16,18H,8-9,11-12H2,1-6H3.
What are the key properties of 1-cyclopropyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one?
1-cyclopropyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one has a molecular weight of 454.61 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one is sourced from PubChem (CID 163219006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).