(8aR)-7-(pyridin-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

C12H15N3O2 — CID 77059093

IUPAC(8aR)-7-(pyridin-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESO=C1OC[C@H]2CN(Cc3cccnc3)CCN12
InChIInChI=1S/C12H15N3O2/c16-12-15-5-4-14(8-11(15)9-17-12)7-10-2-1-3-13-6-10/h1-3,6,11H,4-5,7-9H2/t11-/m1/s1
InChIKeyNOHIWVZUBVCCHX-LLVKDONJSA-N
MW233.27 g/mol
LogP0.72
Rot. Bonds2

About (8aR)-7-(pyridin-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

(8aR)-7-(pyridin-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 77059093) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is (8aR)-7-(pyridin-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aR)-7-(pyridin-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID77059093
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name(8aR)-7-(pyridin-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESO=C1OC[C@H]2CN(Cc3cccnc3)CCN12
InChIInChI=1S/C12H15N3O2/c16-12-15-5-4-14(8-11(15)9-17-12)7-10-2-1-3-13-6-10/h1-3,6,11H,4-5,7-9H2/t11-/m1/s1
InChIKeyNOHIWVZUBVCCHX-LLVKDONJSA-N
XLogP0.72
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8aR)-7-(pyridin-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The IUPAC name of (8aR)-7-(pyridin-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 77059093) is (8aR)-7-(pyridin-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.
What is the SMILES notation for (8aR)-7-(pyridin-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The canonical SMILES for (8aR)-7-(pyridin-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is O=C1OC[C@H]2CN(Cc3cccnc3)CCN12.
What is the InChIKey of (8aR)-7-(pyridin-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is NOHIWVZUBVCCHX-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15N3O2/c16-12-15-5-4-14(8-11(15)9-17-12)7-10-2-1-3-13-6-10/h1-3,6,11H,4-5,7-9H2/t11-/m1/s1.
What are the key properties of (8aR)-7-(pyridin-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
(8aR)-7-(pyridin-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one has a molecular weight of 233.27 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-7-(pyridin-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is sourced from PubChem (CID 77059093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).