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

C22H28FN5O3 — CID 78147911

IUPAC2-[1-[(4-fluorophenyl)methyl]-4-methoxypyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCOC1CN(Cc2ccc(F)cc2)CC1C1NC(=O)c2cnc(C3CCOCC3)n2N1
InChIInChI=1S/C22H28FN5O3/c1-30-19-13-27(11-14-2-4-16(23)5-3-14)12-17(19)20-25-22(29)18-10-24-21(28(18)26-20)15-6-8-31-9-7-15/h2-5,10,15,17,19-20,26H,6-9,11-13H2,1H3,(H,25,29)
InChIKeyZLXWKKPHSZASGF-UHFFFAOYSA-N
MW429.50 g/mol
LogP1.68
Rot. Bonds5

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

2-[1-[(4-fluorophenyl)methyl]-4-methoxypyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 78147911) has the molecular formula C22H28FN5O3 and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methyl]-4-methoxypyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[1-[(4-fluorophenyl)methyl]-4-methoxypyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID78147911
Molecular FormulaC22H28FN5O3
Molecular Weight429.50 g/mol
Exact Mass429.22
IUPAC Name2-[1-[(4-fluorophenyl)methyl]-4-methoxypyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCOC1CN(Cc2ccc(F)cc2)CC1C1NC(=O)c2cnc(C3CCOCC3)n2N1
InChIInChI=1S/C22H28FN5O3/c1-30-19-13-27(11-14-2-4-16(23)5-3-14)12-17(19)20-25-22(29)18-10-24-21(28(18)26-20)15-6-8-31-9-7-15/h2-5,10,15,17,19-20,26H,6-9,11-13H2,1H3,(H,25,29)
InChIKeyZLXWKKPHSZASGF-UHFFFAOYSA-N
XLogP1.68
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
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-[(4-fluorophenyl)methyl]-4-methoxypyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-4-methoxypyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 78147911) is 2-[1-[(4-fluorophenyl)methyl]-4-methoxypyrrolidin-3-yl]-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-[(4-fluorophenyl)methyl]-4-methoxypyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[1-[(4-fluorophenyl)methyl]-4-methoxypyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is COC1CN(Cc2ccc(F)cc2)CC1C1NC(=O)c2cnc(C3CCOCC3)n2N1.
What is the InChIKey of 2-[1-[(4-fluorophenyl)methyl]-4-methoxypyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is ZLXWKKPHSZASGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O3/c1-30-19-13-27(11-14-2-4-16(23)5-3-14)12-17(19)20-25-22(29)18-10-24-21(28(18)26-20)15-6-8-31-9-7-15/h2-5,10,15,17,19-20,26H,6-9,11-13H2,1H3,(H,25,29).
What are the key properties of 2-[1-[(4-fluorophenyl)methyl]-4-methoxypyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[1-[(4-fluorophenyl)methyl]-4-methoxypyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 429.50 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-[(4-fluorophenyl)methyl]-4-methoxypyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 78147911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).