[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone

C16H22N6O2 — CID 118762657

IUPAC[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESO=C(c1nc2ncccn2n1)N1CCCOC(CN2CCCC2)C1
InChIInChI=1S/C16H22N6O2/c23-15(14-18-16-17-5-3-9-22(16)19-14)21-8-4-10-24-13(12-21)11-20-6-1-2-7-20/h3,5,9,13H,1-2,4,6-8,10-12H2
InChIKeyWFSIIHWLAAZERG-UHFFFAOYSA-N
MW330.39 g/mol
LogP0.45
Rot. Bonds3

About [2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone

[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (PubChem CID 118762657) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is [2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.

Molecular Properties

Compound Name[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
PubChem CID118762657
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESO=C(c1nc2ncccn2n1)N1CCCOC(CN2CCCC2)C1
InChIInChI=1S/C16H22N6O2/c23-15(14-18-16-17-5-3-9-22(16)19-14)21-8-4-10-24-13(12-21)11-20-6-1-2-7-20/h3,5,9,13H,1-2,4,6-8,10-12H2
InChIKeyWFSIIHWLAAZERG-UHFFFAOYSA-N
XLogP0.45
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The IUPAC name of [2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (CID 118762657) is [2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.
What is the SMILES notation for [2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The canonical SMILES for [2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is O=C(c1nc2ncccn2n1)N1CCCOC(CN2CCCC2)C1.
What is the InChIKey of [2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The InChIKey is WFSIIHWLAAZERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/c23-15(14-18-16-17-5-3-9-22(16)19-14)21-8-4-10-24-13(12-21)11-20-6-1-2-7-20/h3,5,9,13H,1-2,4,6-8,10-12H2.
What are the key properties of [2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone has a molecular weight of 330.39 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is sourced from PubChem (CID 118762657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).