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

C15H21N3O2 — CID 97377382

IUPAC[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone
SMILESCC(C)N1CCO[C@H]2CN(C(=O)c3ccccn3)C[C@H]21
InChIInChI=1S/C15H21N3O2/c1-11(2)18-7-8-20-14-10-17(9-13(14)18)15(19)12-5-3-4-6-16-12/h3-6,11,13-14H,7-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyCIGDLBHNMAXIAX-KGLIPLIRSA-N
MW275.35 g/mol
LogP1.02
Rot. Bonds2

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

[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone (PubChem CID 97377382) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is [(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone
PubChem CID97377382
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone
SMILESCC(C)N1CCO[C@H]2CN(C(=O)c3ccccn3)C[C@H]21
InChIInChI=1S/C15H21N3O2/c1-11(2)18-7-8-20-14-10-17(9-13(14)18)15(19)12-5-3-4-6-16-12/h3-6,11,13-14H,7-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyCIGDLBHNMAXIAX-KGLIPLIRSA-N
XLogP1.02
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone (CID 97377382) is [(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone is CC(C)N1CCO[C@H]2CN(C(=O)c3ccccn3)C[C@H]21.
What is the InChIKey of [(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone?
The InChIKey is CIGDLBHNMAXIAX-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-11(2)18-7-8-20-14-10-17(9-13(14)18)15(19)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)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone?
[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone has a molecular weight of 275.35 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 97377382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).