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

C18H24F2N4O2 — CID 122540638

IUPAC3-[(4,4-difluorocyclohexyl)methyl]-2-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCc1nn2c(C3CCOCC3)ncc2c(=O)n1CC1CCC(F)(F)CC1
InChIInChI=1S/C18H24F2N4O2/c1-12-22-24-15(10-21-16(24)14-4-8-26-9-5-14)17(25)23(12)11-13-2-6-18(19,20)7-3-13/h10,13-14H,2-9,11H2,1H3
InChIKeyKRRSNTUHSQQEOB-UHFFFAOYSA-N
MW366.41 g/mol
LogP2.92
Rot. Bonds3

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

3-[(4,4-difluorocyclohexyl)methyl]-2-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 122540638) has the molecular formula C18H24F2N4O2 and a molecular weight of 366.41 g/mol. Its IUPAC name is 3-[(4,4-difluorocyclohexyl)methyl]-2-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[(4,4-difluorocyclohexyl)methyl]-2-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID122540638
Molecular FormulaC18H24F2N4O2
Molecular Weight366.41 g/mol
Exact Mass366.19
IUPAC Name3-[(4,4-difluorocyclohexyl)methyl]-2-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCc1nn2c(C3CCOCC3)ncc2c(=O)n1CC1CCC(F)(F)CC1
InChIInChI=1S/C18H24F2N4O2/c1-12-22-24-15(10-21-16(24)14-4-8-26-9-5-14)17(25)23(12)11-13-2-6-18(19,20)7-3-13/h10,13-14H,2-9,11H2,1H3
InChIKeyKRRSNTUHSQQEOB-UHFFFAOYSA-N
XLogP2.92
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-difluorocyclohexyl)methyl]-2-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[(4,4-difluorocyclohexyl)methyl]-2-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one (CID 122540638) is 3-[(4,4-difluorocyclohexyl)methyl]-2-methyl-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-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[(4,4-difluorocyclohexyl)methyl]-2-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one is Cc1nn2c(C3CCOCC3)ncc2c(=O)n1CC1CCC(F)(F)CC1.
What is the InChIKey of 3-[(4,4-difluorocyclohexyl)methyl]-2-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is KRRSNTUHSQQEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N4O2/c1-12-22-24-15(10-21-16(24)14-4-8-26-9-5-14)17(25)23(12)11-13-2-6-18(19,20)7-3-13/h10,13-14H,2-9,11H2,1H3.
What are the key properties of 3-[(4,4-difluorocyclohexyl)methyl]-2-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one?
3-[(4,4-difluorocyclohexyl)methyl]-2-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 366.41 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-difluorocyclohexyl)methyl]-2-methyl-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 122540638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).