3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4H-1,3-benzoxazin-2-one

C22H17FN6O3 — CID 164609005

IUPAC3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4H-1,3-benzoxazin-2-one
SMILESO=C1Oc2ccccc2CN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C22H17FN6O3/c23-16-5-6-19-14(7-8-31-19)15(16)9-24-21-25-10-17(20-27-26-12-29(20)21)28-11-13-3-1-2-4-18(13)32-22(28)30/h1-6,10,12H,7-9,11H2,(H,24,25)
InChIKeyKOYHUMIKYZIGGL-UHFFFAOYSA-N
MW432.42 g/mol
LogP3.33
Rot. Bonds4

About 3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4H-1,3-benzoxazin-2-one

3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4H-1,3-benzoxazin-2-one (PubChem CID 164609005) has the molecular formula C22H17FN6O3 and a molecular weight of 432.42 g/mol. Its IUPAC name is 3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4H-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4H-1,3-benzoxazin-2-one
PubChem CID164609005
Molecular FormulaC22H17FN6O3
Molecular Weight432.42 g/mol
Exact Mass432.13
IUPAC Name3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4H-1,3-benzoxazin-2-one
SMILESO=C1Oc2ccccc2CN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C22H17FN6O3/c23-16-5-6-19-14(7-8-31-19)15(16)9-24-21-25-10-17(20-27-26-12-29(20)21)28-11-13-3-1-2-4-18(13)32-22(28)30/h1-6,10,12H,7-9,11H2,(H,24,25)
InChIKeyKOYHUMIKYZIGGL-UHFFFAOYSA-N
XLogP3.33
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4H-1,3-benzoxazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4H-1,3-benzoxazin-2-one?
The IUPAC name of 3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4H-1,3-benzoxazin-2-one (CID 164609005) is 3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4H-1,3-benzoxazin-2-one.
What is the SMILES notation for 3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4H-1,3-benzoxazin-2-one?
The canonical SMILES for 3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4H-1,3-benzoxazin-2-one is O=C1Oc2ccccc2CN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12.
What is the InChIKey of 3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4H-1,3-benzoxazin-2-one?
The InChIKey is KOYHUMIKYZIGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O3/c23-16-5-6-19-14(7-8-31-19)15(16)9-24-21-25-10-17(20-27-26-12-29(20)21)28-11-13-3-1-2-4-18(13)32-22(28)30/h1-6,10,12H,7-9,11H2,(H,24,25).
What are the key properties of 3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4H-1,3-benzoxazin-2-one?
3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4H-1,3-benzoxazin-2-one has a molecular weight of 432.42 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4H-1,3-benzoxazin-2-one is sourced from PubChem (CID 164609005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).