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

C18H24F2N4O3 — CID 122540474

IUPAC3-[(4,4-difluorocyclohexyl)methyl]-2-methoxy-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCOc1nn2c(C3CCOCC3)ncc2c(=O)n1CC1CCC(F)(F)CC1
InChIInChI=1S/C18H24F2N4O3/c1-26-17-22-24-14(10-21-15(24)13-4-8-27-9-5-13)16(25)23(17)11-12-2-6-18(19,20)7-3-12/h10,12-13H,2-9,11H2,1H3
InChIKeyDZMGZFDLWXMLTN-UHFFFAOYSA-N
MW382.41 g/mol
LogP2.62
Rot. Bonds4

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

3-[(4,4-difluorocyclohexyl)methyl]-2-methoxy-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 122540474) has the molecular formula C18H24F2N4O3 and a molecular weight of 382.41 g/mol. Its IUPAC name is 3-[(4,4-difluorocyclohexyl)methyl]-2-methoxy-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[(4,4-difluorocyclohexyl)methyl]-2-methoxy-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID122540474
Molecular FormulaC18H24F2N4O3
Molecular Weight382.41 g/mol
Exact Mass382.18
IUPAC Name3-[(4,4-difluorocyclohexyl)methyl]-2-methoxy-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCOc1nn2c(C3CCOCC3)ncc2c(=O)n1CC1CCC(F)(F)CC1
InChIInChI=1S/C18H24F2N4O3/c1-26-17-22-24-14(10-21-15(24)13-4-8-27-9-5-13)16(25)23(17)11-12-2-6-18(19,20)7-3-12/h10,12-13H,2-9,11H2,1H3
InChIKeyDZMGZFDLWXMLTN-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
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
US9434733, 2-[1-(cyclohexylmethyl)-4-methyl-pyrrolidin-3-yl]-7-tetrahydropyran-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 78147515
US10858362, Example 4
CID 122652213
US10858362, Example 66--trans
CID 122652228
US10858362, Example 67
CID 122652247
US10858362, Example 12
CID 122652262
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

Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-difluorocyclohexyl)methyl]-2-methoxy-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[(4,4-difluorocyclohexyl)methyl]-2-methoxy-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one (CID 122540474) is 3-[(4,4-difluorocyclohexyl)methyl]-2-methoxy-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[(4,4-difluorocyclohexyl)methyl]-2-methoxy-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[(4,4-difluorocyclohexyl)methyl]-2-methoxy-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one is COc1nn2c(C3CCOCC3)ncc2c(=O)n1CC1CCC(F)(F)CC1.
What is the InChIKey of 3-[(4,4-difluorocyclohexyl)methyl]-2-methoxy-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is DZMGZFDLWXMLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N4O3/c1-26-17-22-24-14(10-21-15(24)13-4-8-27-9-5-13)16(25)23(17)11-12-2-6-18(19,20)7-3-12/h10,12-13H,2-9,11H2,1H3.
What are the key properties of 3-[(4,4-difluorocyclohexyl)methyl]-2-methoxy-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
3-[(4,4-difluorocyclohexyl)methyl]-2-methoxy-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 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-difluorocyclohexyl)methyl]-2-methoxy-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 122540474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).