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

C21H26FN5O3 — CID 78147589

IUPAC2-[[3-[(4-fluorophenyl)methoxy]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(OCc3ccc(F)cc3)C2)Nn2c1cnc2C1CCOCC1
InChIInChI=1S/C21H26FN5O3/c22-16-3-1-14(2-4-16)13-30-17-10-26(11-17)12-19-24-21(28)18-9-23-20(27(18)25-19)15-5-7-29-8-6-15/h1-4,9,15,17,19,25H,5-8,10-13H2,(H,24,28)
InChIKeyWKGDHUVCFGFHIR-UHFFFAOYSA-N
MW415.47 g/mol
LogP1.43
Rot. Bonds6

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

2-[[3-[(4-fluorophenyl)methoxy]azetidin-1-yl]methyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 78147589) has the molecular formula C21H26FN5O3 and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[[3-[(4-fluorophenyl)methoxy]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-[(4-fluorophenyl)methoxy]azetidin-1-yl]methyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID78147589
Molecular FormulaC21H26FN5O3
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC Name2-[[3-[(4-fluorophenyl)methoxy]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(OCc3ccc(F)cc3)C2)Nn2c1cnc2C1CCOCC1
InChIInChI=1S/C21H26FN5O3/c22-16-3-1-14(2-4-16)13-30-17-10-26(11-17)12-19-24-21(28)18-9-23-20(27(18)25-19)15-5-7-29-8-6-15/h1-4,9,15,17,19,25H,5-8,10-13H2,(H,24,28)
InChIKeyWKGDHUVCFGFHIR-UHFFFAOYSA-N
XLogP1.43
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
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-[(4-fluorophenyl)methoxy]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-[(4-fluorophenyl)methoxy]azetidin-1-yl]methyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 78147589) is 2-[[3-[(4-fluorophenyl)methoxy]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-[(4-fluorophenyl)methoxy]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-[(4-fluorophenyl)methoxy]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(OCc3ccc(F)cc3)C2)Nn2c1cnc2C1CCOCC1.
What is the InChIKey of 2-[[3-[(4-fluorophenyl)methoxy]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 WKGDHUVCFGFHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O3/c22-16-3-1-14(2-4-16)13-30-17-10-26(11-17)12-19-24-21(28)18-9-23-20(27(18)25-19)15-5-7-29-8-6-15/h1-4,9,15,17,19,25H,5-8,10-13H2,(H,24,28).
What are the key properties of 2-[[3-[(4-fluorophenyl)methoxy]azetidin-1-yl]methyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[[3-[(4-fluorophenyl)methoxy]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 415.47 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-fluorophenyl)methoxy]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 78147589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).