N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C20H20FN5O2 — CID 138516064

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESFc1ccc2c(c1CNc1ncc(C3=CCCOCC3)c3nncn13)CCO2
InChIInChI=1S/C20H20FN5O2/c21-17-3-4-18-14(6-9-28-18)16(17)11-23-20-22-10-15(19-25-24-12-26(19)20)13-2-1-7-27-8-5-13/h2-4,10,12H,1,5-9,11H2,(H,22,23)
InChIKeyYIFZTYMYYDQEER-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.00
Rot. Bonds4

About N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 138516064) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID138516064
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESFc1ccc2c(c1CNc1ncc(C3=CCCOCC3)c3nncn13)CCO2
InChIInChI=1S/C20H20FN5O2/c21-17-3-4-18-14(6-9-28-18)16(17)11-23-20-22-10-15(19-25-24-12-26(19)20)13-2-1-7-27-8-5-13/h2-4,10,12H,1,5-9,11H2,(H,22,23)
InChIKeyYIFZTYMYYDQEER-UHFFFAOYSA-N
XLogP3.00
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 138516064) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Fc1ccc2c(c1CNc1ncc(C3=CCCOCC3)c3nncn13)CCO2.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is YIFZTYMYYDQEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2/c21-17-3-4-18-14(6-9-28-18)16(17)11-23-20-22-10-15(19-25-24-12-26(19)20)13-2-1-7-27-8-5-13/h2-4,10,12H,1,5-9,11H2,(H,22,23).
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 381.41 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2,3,6,7-tetrahydrooxepin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 138516064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).