2-(4,4-difluorocyclohexyl)oxy-3-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one

C18H24F2N4O3 — CID 122540298

IUPAC2-(4,4-difluorocyclohexyl)oxy-3-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCn1c(OC2CCC(F)(F)CC2)nn2c(C3CCOCC3)ncc2c1=O
InChIInChI=1S/C18H24F2N4O3/c1-2-23-16(25)14-11-21-15(12-5-9-26-10-6-12)24(14)22-17(23)27-13-3-7-18(19,20)8-4-13/h11-13H,2-10H2,1H3
InChIKeyYZDKLUVQBLIULL-UHFFFAOYSA-N
MW382.41 g/mol
LogP2.76
Rot. Bonds4

About 2-(4,4-difluorocyclohexyl)oxy-3-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one

2-(4,4-difluorocyclohexyl)oxy-3-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 122540298) has the molecular formula C18H24F2N4O3 and a molecular weight of 382.41 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexyl)oxy-3-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(4,4-difluorocyclohexyl)oxy-3-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID122540298
Molecular FormulaC18H24F2N4O3
Molecular Weight382.41 g/mol
Exact Mass382.18
IUPAC Name2-(4,4-difluorocyclohexyl)oxy-3-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCn1c(OC2CCC(F)(F)CC2)nn2c(C3CCOCC3)ncc2c1=O
InChIInChI=1S/C18H24F2N4O3/c1-2-23-16(25)14-11-21-15(12-5-9-26-10-6-12)24(14)22-17(23)27-13-3-7-18(19,20)8-4-13/h11-13H,2-10H2,1H3
InChIKeyYZDKLUVQBLIULL-UHFFFAOYSA-N
XLogP2.76
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-Methyl-7-(oxan-4-yl)-2-[[4-(trifluoromethyl)cyclohexyl]methoxy]imidazo[5,1-f][1,2,4]triazin-4-one
CID 122540493
US10858362, Example 4
CID 122652213
US10858362, Example 66--trans
CID 122652228
US10858362, Example 67
CID 122652247
US10858362, Example 62
CID 122652305
US10858362, Example 63
CID 122652331
US10858362, Example 11
CID 122652369
US10858362, Example 60
CID 122652455
US10858362, Example 59
CID 122652457
2-[4-(Methoxymethyl)cyclohexyl]oxy-3-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
CID 177379139
US10858362, Example 58
CID 122652208
7-(Oxan-4-yl)-3-pyrrolidin-3-yl-2-(1,1,2-trifluoroethyl)imidazo[5,1-f][1,2,4]triazin-4-one
CID 118208248

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorocyclohexyl)oxy-3-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-(4,4-difluorocyclohexyl)oxy-3-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one (CID 122540298) is 2-(4,4-difluorocyclohexyl)oxy-3-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(4,4-difluorocyclohexyl)oxy-3-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-(4,4-difluorocyclohexyl)oxy-3-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one is CCn1c(OC2CCC(F)(F)CC2)nn2c(C3CCOCC3)ncc2c1=O.
What is the InChIKey of 2-(4,4-difluorocyclohexyl)oxy-3-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is YZDKLUVQBLIULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N4O3/c1-2-23-16(25)14-11-21-15(12-5-9-26-10-6-12)24(14)22-17(23)27-13-3-7-18(19,20)8-4-13/h11-13H,2-10H2,1H3.
What are the key properties of 2-(4,4-difluorocyclohexyl)oxy-3-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
2-(4,4-difluorocyclohexyl)oxy-3-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 382.41 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorocyclohexyl)oxy-3-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 122540298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).