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

C20H24FN5O3 — CID 78147348

IUPAC2-[[3-(4-fluorophenoxy)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(Oc3ccc(F)cc3)C2)Nn2c1cnc2C1CCOCC1
InChIInChI=1S/C20H24FN5O3/c21-14-1-3-15(4-2-14)29-16-10-25(11-16)12-18-23-20(27)17-9-22-19(26(17)24-18)13-5-7-28-8-6-13/h1-4,9,13,16,18,24H,5-8,10-12H2,(H,23,27)
InChIKeyHTVWRDHVZFQTQU-UHFFFAOYSA-N
MW401.44 g/mol
LogP1.29
Rot. Bonds5

About 2-[[3-(4-fluorophenoxy)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-fluorophenoxy)azetidin-1-yl]methyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 78147348) has the molecular formula C20H24FN5O3 and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenoxy)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-fluorophenoxy)azetidin-1-yl]methyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID78147348
Molecular FormulaC20H24FN5O3
Molecular Weight401.44 g/mol
Exact Mass401.19
IUPAC Name2-[[3-(4-fluorophenoxy)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(Oc3ccc(F)cc3)C2)Nn2c1cnc2C1CCOCC1
InChIInChI=1S/C20H24FN5O3/c21-14-1-3-15(4-2-14)29-16-10-25(11-16)12-18-23-20(27)17-9-22-19(26(17)24-18)13-5-7-28-8-6-13/h1-4,9,13,16,18,24H,5-8,10-12H2,(H,23,27)
InChIKeyHTVWRDHVZFQTQU-UHFFFAOYSA-N
XLogP1.29
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US9434733, 2-[1-[3-(3-fluoro-4-methoxy-phenyl)azetidin-1-yl]ethyl]-7-tetrahydropyran-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 78146925
US9434733, 2-[1-[3-(2-fluoro-4-methoxy-phenyl)azetidin-1-yl]ethyl]-7-tetrahydropyran-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 78146926
US9434733, 7-tetrahydropyran-4-yl-2-[1-[3-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 78146998
US9434733, 2-[4-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-7-tetrahydropyran-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 78147193
US9434733, 2-[[3-(2,6-difluorophenoxy)azetidin-1-yl]methyl]-7-tetrahydropyran-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 78147514
US9434733, 7-tetrahydropyran-4-yl-2-[[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 78147516
US9434733, 2-[[3-[(4-fluorophenyl)methoxy]azetidin-1-yl]methyl]-7-tetrahydropyran-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 78147589
US9434733, 2-[1-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-7-tetrahydropyran-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 78147838
US10246466, Example 41
CID 118256524
7-(4-fluorophenyl)-2-[(3-pyridin-4-yloxyazetidin-1-yl)methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 154732905
2-[[3-[(4-fluorophenyl)methoxy]azetidin-1-yl]methyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136267726
US9434733, 2-[4-methoxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-7-tetrahydropyran-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 78146923

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluorophenoxy)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-fluorophenoxy)azetidin-1-yl]methyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 78147348) is 2-[[3-(4-fluorophenoxy)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-fluorophenoxy)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-fluorophenoxy)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(Oc3ccc(F)cc3)C2)Nn2c1cnc2C1CCOCC1.
What is the InChIKey of 2-[[3-(4-fluorophenoxy)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 HTVWRDHVZFQTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O3/c21-14-1-3-15(4-2-14)29-16-10-25(11-16)12-18-23-20(27)17-9-22-19(26(17)24-18)13-5-7-28-8-6-13/h1-4,9,13,16,18,24H,5-8,10-12H2,(H,23,27).
What are the key properties of 2-[[3-(4-fluorophenoxy)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-fluorophenoxy)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 401.44 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenoxy)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 78147348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).