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

C19H26F2N4O3 — CID 122540407

IUPAC2-[(4,4-difluorocyclohexyl)methoxy]-3-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCn1c(OCC2CCC(F)(F)CC2)nn2c(C3CCOCC3)ncc2c1=O
InChIInChI=1S/C19H26F2N4O3/c1-2-24-17(26)15-11-22-16(14-5-9-27-10-6-14)25(15)23-18(24)28-12-13-3-7-19(20,21)8-4-13/h11,13-14H,2-10,12H2,1H3
InChIKeyZHVGNZPGGMZVGX-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.01
Rot. Bonds5

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

2-[(4,4-difluorocyclohexyl)methoxy]-3-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 122540407) has the molecular formula C19H26F2N4O3 and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-[(4,4-difluorocyclohexyl)methoxy]-3-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(4,4-difluorocyclohexyl)methoxy]-3-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID122540407
Molecular FormulaC19H26F2N4O3
Molecular Weight396.44 g/mol
Exact Mass396.20
IUPAC Name2-[(4,4-difluorocyclohexyl)methoxy]-3-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCn1c(OCC2CCC(F)(F)CC2)nn2c(C3CCOCC3)ncc2c1=O
InChIInChI=1S/C19H26F2N4O3/c1-2-24-17(26)15-11-22-16(14-5-9-27-10-6-14)25(15)23-18(24)28-12-13-3-7-19(20,21)8-4-13/h11,13-14H,2-10,12H2,1H3
InChIKeyZHVGNZPGGMZVGX-UHFFFAOYSA-N
XLogP3.01
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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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 65
CID 122652324
US10858362, Example 63
CID 122652331
US10858362, Example 11
CID 122652369
US10858362, Example 10
CID 122652379
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-difluorocyclohexyl)methoxy]-3-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(4,4-difluorocyclohexyl)methoxy]-3-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one (CID 122540407) is 2-[(4,4-difluorocyclohexyl)methoxy]-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)methoxy]-3-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(4,4-difluorocyclohexyl)methoxy]-3-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one is CCn1c(OCC2CCC(F)(F)CC2)nn2c(C3CCOCC3)ncc2c1=O.
What is the InChIKey of 2-[(4,4-difluorocyclohexyl)methoxy]-3-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is ZHVGNZPGGMZVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N4O3/c1-2-24-17(26)15-11-22-16(14-5-9-27-10-6-14)25(15)23-18(24)28-12-13-3-7-19(20,21)8-4-13/h11,13-14H,2-10,12H2,1H3.
What are the key properties of 2-[(4,4-difluorocyclohexyl)methoxy]-3-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
2-[(4,4-difluorocyclohexyl)methoxy]-3-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 396.44 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-difluorocyclohexyl)methoxy]-3-ethyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 122540407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).