5-(2-methoxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,4-oxazepane

C12H16N4O2 — CID 82665121

IUPAC5-(2-methoxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,4-oxazepane
SMILESCOc1cnc2[nH]cc(C3CCOCCN3)c2n1
InChIInChI=1S/C12H16N4O2/c1-17-10-7-15-12-11(16-10)8(6-14-12)9-2-4-18-5-3-13-9/h6-7,9,13H,2-5H2,1H3,(H,14,15)
InChIKeyRAALIGJIPRLRIR-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.02
Rot. Bonds2

About 5-(2-methoxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,4-oxazepane

5-(2-methoxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,4-oxazepane (PubChem CID 82665121) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 5-(2-methoxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,4-oxazepane.

Molecular Properties

Compound Name5-(2-methoxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,4-oxazepane
PubChem CID82665121
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name5-(2-methoxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,4-oxazepane
SMILESCOc1cnc2[nH]cc(C3CCOCCN3)c2n1
InChIInChI=1S/C12H16N4O2/c1-17-10-7-15-12-11(16-10)8(6-14-12)9-2-4-18-5-3-13-9/h6-7,9,13H,2-5H2,1H3,(H,14,15)
InChIKeyRAALIGJIPRLRIR-UHFFFAOYSA-N
XLogP1.02
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,4-oxazepane?
The IUPAC name of 5-(2-methoxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,4-oxazepane (CID 82665121) is 5-(2-methoxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,4-oxazepane.
What is the SMILES notation for 5-(2-methoxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,4-oxazepane?
The canonical SMILES for 5-(2-methoxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,4-oxazepane is COc1cnc2[nH]cc(C3CCOCCN3)c2n1.
What is the InChIKey of 5-(2-methoxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,4-oxazepane?
The InChIKey is RAALIGJIPRLRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-17-10-7-15-12-11(16-10)8(6-14-12)9-2-4-18-5-3-13-9/h6-7,9,13H,2-5H2,1H3,(H,14,15).
What are the key properties of 5-(2-methoxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,4-oxazepane?
5-(2-methoxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,4-oxazepane has a molecular weight of 248.29 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,4-oxazepane is sourced from PubChem (CID 82665121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).