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

C21H26FN5O3 — CID 78147838

IUPAC2-[1-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC(C1NC(=O)c2cnc(C3CCOCC3)n2N1)N1CC(Oc2ccc(F)cc2)C1
InChIInChI=1S/C21H26FN5O3/c1-13(26-11-17(12-26)30-16-4-2-15(22)3-5-16)19-24-21(28)18-10-23-20(27(18)25-19)14-6-8-29-9-7-14/h2-5,10,13-14,17,19,25H,6-9,11-12H2,1H3,(H,24,28)
InChIKeyZKEWIRMNKJCKEP-UHFFFAOYSA-N
MW415.47 g/mol
LogP1.68
Rot. Bonds5

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

2-[1-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 78147838) has the molecular formula C21H26FN5O3 and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[1-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[1-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID78147838
Molecular FormulaC21H26FN5O3
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC Name2-[1-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC(C1NC(=O)c2cnc(C3CCOCC3)n2N1)N1CC(Oc2ccc(F)cc2)C1
InChIInChI=1S/C21H26FN5O3/c1-13(26-11-17(12-26)30-16-4-2-15(22)3-5-16)19-24-21(28)18-10-23-20(27(18)25-19)14-6-8-29-9-7-14/h2-5,10,13-14,17,19,25H,6-9,11-12H2,1H3,(H,24,28)
InChIKeyZKEWIRMNKJCKEP-UHFFFAOYSA-N
XLogP1.68
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[1-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 78147838) is 2-[1-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-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-[1-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[1-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is CC(C1NC(=O)c2cnc(C3CCOCC3)n2N1)N1CC(Oc2ccc(F)cc2)C1.
What is the InChIKey of 2-[1-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is ZKEWIRMNKJCKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O3/c1-13(26-11-17(12-26)30-16-4-2-15(22)3-5-16)19-24-21(28)18-10-23-20(27(18)25-19)14-6-8-29-9-7-14/h2-5,10,13-14,17,19,25H,6-9,11-12H2,1H3,(H,24,28).
What are the key properties of 2-[1-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[1-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-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 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 78147838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).