(4aR,7aS)-6-propan-2-yl-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C15H21N3O2 — CID 56775041

IUPAC(4aR,7aS)-6-propan-2-yl-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCC(C)N1C[C@@H]2OCC(=O)N(Cc3ccccn3)[C@@H]2C1
InChIInChI=1S/C15H21N3O2/c1-11(2)17-8-13-14(9-17)20-10-15(19)18(13)7-12-5-3-4-6-16-12/h3-6,11,13-14H,7-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyAIORHJYCQSQXJT-KGLIPLIRSA-N
MW275.35 g/mol
LogP0.90
Rot. Bonds3

About (4aR,7aS)-6-propan-2-yl-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-6-propan-2-yl-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775041) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is (4aR,7aS)-6-propan-2-yl-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-propan-2-yl-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775041
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name(4aR,7aS)-6-propan-2-yl-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCC(C)N1C[C@@H]2OCC(=O)N(Cc3ccccn3)[C@@H]2C1
InChIInChI=1S/C15H21N3O2/c1-11(2)17-8-13-14(9-17)20-10-15(19)18(13)7-12-5-3-4-6-16-12/h3-6,11,13-14H,7-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyAIORHJYCQSQXJT-KGLIPLIRSA-N
XLogP0.90
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,7aS)-6-propan-2-yl-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-propan-2-yl-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-propan-2-yl-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775041) is (4aR,7aS)-6-propan-2-yl-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-propan-2-yl-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-propan-2-yl-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CC(C)N1C[C@@H]2OCC(=O)N(Cc3ccccn3)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-6-propan-2-yl-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is AIORHJYCQSQXJT-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-11(2)17-8-13-14(9-17)20-10-15(19)18(13)7-12-5-3-4-6-16-12/h3-6,11,13-14H,7-10H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (4aR,7aS)-6-propan-2-yl-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-propan-2-yl-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 275.35 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-propan-2-yl-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).