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

C23H19FN6O2 — CID 164608943

IUPAC2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1,4-dihydroisoquinolin-3-one
SMILESO=C1Cc2ccccc2CN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C23H19FN6O2/c24-18-5-6-20-16(7-8-32-20)17(18)10-25-23-26-11-19(22-28-27-13-30(22)23)29-12-15-4-2-1-3-14(15)9-21(29)31/h1-6,11,13H,7-10,12H2,(H,25,26)
InChIKeyWONQZYHIDSNJNM-UHFFFAOYSA-N
MW430.44 g/mol
LogP2.90
Rot. Bonds4

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

2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1,4-dihydroisoquinolin-3-one (PubChem CID 164608943) has the molecular formula C23H19FN6O2 and a molecular weight of 430.44 g/mol. Its IUPAC name is 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1,4-dihydroisoquinolin-3-one
PubChem CID164608943
Molecular FormulaC23H19FN6O2
Molecular Weight430.44 g/mol
Exact Mass430.16
IUPAC Name2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1,4-dihydroisoquinolin-3-one
SMILESO=C1Cc2ccccc2CN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C23H19FN6O2/c24-18-5-6-20-16(7-8-32-20)17(18)10-25-23-26-11-19(22-28-27-13-30(22)23)29-12-15-4-2-1-3-14(15)9-21(29)31/h1-6,11,13H,7-10,12H2,(H,25,26)
InChIKeyWONQZYHIDSNJNM-UHFFFAOYSA-N
XLogP2.90
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1,4-dihydroisoquinolin-3-one (CID 164608943) is 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1,4-dihydroisoquinolin-3-one is O=C1Cc2ccccc2CN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12.
What is the InChIKey of 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1,4-dihydroisoquinolin-3-one?
The InChIKey is WONQZYHIDSNJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O2/c24-18-5-6-20-16(7-8-32-20)17(18)10-25-23-26-11-19(22-28-27-13-30(22)23)29-12-15-4-2-1-3-14(15)9-21(29)31/h1-6,11,13H,7-10,12H2,(H,25,26).
What are the key properties of 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1,4-dihydroisoquinolin-3-one?
2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 430.44 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 164608943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).