(4aS,7aS)-4-phenyl-6-pyrazin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C16H16N4O2 — CID 110139846

IUPAC(4aS,7aS)-4-phenyl-6-pyrazin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(c3cnccn3)C[C@@H]2N1c1ccccc1
InChIInChI=1S/C16H16N4O2/c21-16-11-22-14-10-19(15-8-17-6-7-18-15)9-13(14)20(16)12-4-2-1-3-5-12/h1-8,13-14H,9-11H2/t13-,14-/m0/s1
InChIKeyXEQOGZSNMHMOCP-KBPBESRZSA-N
MW296.33 g/mol
LogP1.10
Rot. Bonds2

About (4aS,7aS)-4-phenyl-6-pyrazin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aS,7aS)-4-phenyl-6-pyrazin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 110139846) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is (4aS,7aS)-4-phenyl-6-pyrazin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,7aS)-4-phenyl-6-pyrazin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID110139846
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name(4aS,7aS)-4-phenyl-6-pyrazin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(c3cnccn3)C[C@@H]2N1c1ccccc1
InChIInChI=1S/C16H16N4O2/c21-16-11-22-14-10-19(15-8-17-6-7-18-15)9-13(14)20(16)12-4-2-1-3-5-12/h1-8,13-14H,9-11H2/t13-,14-/m0/s1
InChIKeyXEQOGZSNMHMOCP-KBPBESRZSA-N
XLogP1.10
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-4-phenyl-6-pyrazin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,7aS)-4-phenyl-6-pyrazin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 110139846) is (4aS,7aS)-4-phenyl-6-pyrazin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,7aS)-4-phenyl-6-pyrazin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,7aS)-4-phenyl-6-pyrazin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(c3cnccn3)C[C@@H]2N1c1ccccc1.
What is the InChIKey of (4aS,7aS)-4-phenyl-6-pyrazin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is XEQOGZSNMHMOCP-KBPBESRZSA-N. The full InChI is InChI=1S/C16H16N4O2/c21-16-11-22-14-10-19(15-8-17-6-7-18-15)9-13(14)20(16)12-4-2-1-3-5-12/h1-8,13-14H,9-11H2/t13-,14-/m0/s1.
What are the key properties of (4aS,7aS)-4-phenyl-6-pyrazin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aS,7aS)-4-phenyl-6-pyrazin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 296.33 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-4-phenyl-6-pyrazin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 110139846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).