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

C22H28FN5O3 — CID 78146926

IUPAC2-[1-[3-(2-fluoro-4-methoxyphenyl)azetidin-1-yl]ethyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCOc1ccc(C2CN(C(C)C3NC(=O)c4cnc(C5CCOCC5)n4N3)C2)c(F)c1
InChIInChI=1S/C22H28FN5O3/c1-13(27-11-15(12-27)17-4-3-16(30-2)9-18(17)23)20-25-22(29)19-10-24-21(28(19)26-20)14-5-7-31-8-6-14/h3-4,9-10,13-15,20,26H,5-8,11-12H2,1-2H3,(H,25,29)
InChIKeyTWWSBVKFLDBXSH-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.03
Rot. Bonds5

About 2-[1-[3-(2-fluoro-4-methoxyphenyl)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-(2-fluoro-4-methoxyphenyl)azetidin-1-yl]ethyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 78146926) has the molecular formula C22H28FN5O3 and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-[1-[3-(2-fluoro-4-methoxyphenyl)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-(2-fluoro-4-methoxyphenyl)azetidin-1-yl]ethyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID78146926
Molecular FormulaC22H28FN5O3
Molecular Weight429.50 g/mol
Exact Mass429.22
IUPAC Name2-[1-[3-(2-fluoro-4-methoxyphenyl)azetidin-1-yl]ethyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCOc1ccc(C2CN(C(C)C3NC(=O)c4cnc(C5CCOCC5)n4N3)C2)c(F)c1
InChIInChI=1S/C22H28FN5O3/c1-13(27-11-15(12-27)17-4-3-16(30-2)9-18(17)23)20-25-22(29)19-10-24-21(28(19)26-20)14-5-7-31-8-6-14/h3-4,9-10,13-15,20,26H,5-8,11-12H2,1-2H3,(H,25,29)
InChIKeyTWWSBVKFLDBXSH-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[1-[3-(2-fluoro-4-methoxyphenyl)azetidin-1-yl]ethyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(2-fluoro-4-methoxyphenyl)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-(2-fluoro-4-methoxyphenyl)azetidin-1-yl]ethyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 78146926) is 2-[1-[3-(2-fluoro-4-methoxyphenyl)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-(2-fluoro-4-methoxyphenyl)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-(2-fluoro-4-methoxyphenyl)azetidin-1-yl]ethyl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is COc1ccc(C2CN(C(C)C3NC(=O)c4cnc(C5CCOCC5)n4N3)C2)c(F)c1.
What is the InChIKey of 2-[1-[3-(2-fluoro-4-methoxyphenyl)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 TWWSBVKFLDBXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O3/c1-13(27-11-15(12-27)17-4-3-16(30-2)9-18(17)23)20-25-22(29)19-10-24-21(28(19)26-20)14-5-7-31-8-6-14/h3-4,9-10,13-15,20,26H,5-8,11-12H2,1-2H3,(H,25,29).
What are the key properties of 2-[1-[3-(2-fluoro-4-methoxyphenyl)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-(2-fluoro-4-methoxyphenyl)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 429.50 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(2-fluoro-4-methoxyphenyl)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 78146926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).