2-[[3-(2,6-difluorophenoxy)azetidin-1-yl]methyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one

C20H23F2N5O3 — CID 78147514

IUPAC2-[[3-(2,6-difluorophenoxy)azetidin-1-yl]methyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESO=C1NC(CN2CC(Oc3c(F)cccc3F)C2)Nn2c1cnc2C1CCOCC1
InChIInChI=1S/C20H23F2N5O3/c21-14-2-1-3-15(22)18(14)30-13-9-26(10-13)11-17-24-20(28)16-8-23-19(27(16)25-17)12-4-6-29-7-5-12/h1-3,8,12-13,17,25H,4-7,9-11H2,(H,24,28)
InChIKeyOUAGOHILCDTSEB-UHFFFAOYSA-N
MW419.43 g/mol
LogP1.43
Rot. Bonds5

About 2-[[3-(2,6-difluorophenoxy)azetidin-1-yl]methyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[[3-(2,6-difluorophenoxy)azetidin-1-yl]methyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 78147514) has the molecular formula C20H23F2N5O3 and a molecular weight of 419.43 g/mol. Its IUPAC name is 2-[[3-(2,6-difluorophenoxy)azetidin-1-yl]methyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[[3-(2,6-difluorophenoxy)azetidin-1-yl]methyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID78147514
Molecular FormulaC20H23F2N5O3
Molecular Weight419.43 g/mol
Exact Mass419.18
IUPAC Name2-[[3-(2,6-difluorophenoxy)azetidin-1-yl]methyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESO=C1NC(CN2CC(Oc3c(F)cccc3F)C2)Nn2c1cnc2C1CCOCC1
InChIInChI=1S/C20H23F2N5O3/c21-14-2-1-3-15(22)18(14)30-13-9-26(10-13)11-17-24-20(28)16-8-23-19(27(16)25-17)12-4-6-29-7-5-12/h1-3,8,12-13,17,25H,4-7,9-11H2,(H,24,28)
InChIKeyOUAGOHILCDTSEB-UHFFFAOYSA-N
XLogP1.43
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,6-difluorophenoxy)azetidin-1-yl]methyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[[3-(2,6-difluorophenoxy)azetidin-1-yl]methyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 78147514) is 2-[[3-(2,6-difluorophenoxy)azetidin-1-yl]methyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[[3-(2,6-difluorophenoxy)azetidin-1-yl]methyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[[3-(2,6-difluorophenoxy)azetidin-1-yl]methyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is O=C1NC(CN2CC(Oc3c(F)cccc3F)C2)Nn2c1cnc2C1CCOCC1.
What is the InChIKey of 2-[[3-(2,6-difluorophenoxy)azetidin-1-yl]methyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is OUAGOHILCDTSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O3/c21-14-2-1-3-15(22)18(14)30-13-9-26(10-13)11-17-24-20(28)16-8-23-19(27(16)25-17)12-4-6-29-7-5-12/h1-3,8,12-13,17,25H,4-7,9-11H2,(H,24,28).
What are the key properties of 2-[[3-(2,6-difluorophenoxy)azetidin-1-yl]methyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[[3-(2,6-difluorophenoxy)azetidin-1-yl]methyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 419.43 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,6-difluorophenoxy)azetidin-1-yl]methyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 78147514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).