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

C18H25N3O3 — CID 97377367

IUPAC(4aR,7aR)-6-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@@H]2CN(CC3CCOCC3)C[C@H]2N1Cc1ccncc1
InChIInChI=1S/C18H25N3O3/c22-18-13-24-17-12-20(9-15-3-7-23-8-4-15)11-16(17)21(18)10-14-1-5-19-6-2-14/h1-2,5-6,15-17H,3-4,7-13H2/t16-,17-/m1/s1
InChIKeyWABBPBUKQLUBPB-IAGOWNOFSA-N
MW331.42 g/mol
LogP0.92
Rot. Bonds4

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

(4aR,7aR)-6-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 97377367) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (4aR,7aR)-6-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aR)-6-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID97377367
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(4aR,7aR)-6-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@@H]2CN(CC3CCOCC3)C[C@H]2N1Cc1ccncc1
InChIInChI=1S/C18H25N3O3/c22-18-13-24-17-12-20(9-15-3-7-23-8-4-15)11-16(17)21(18)10-14-1-5-19-6-2-14/h1-2,5-6,15-17H,3-4,7-13H2/t16-,17-/m1/s1
InChIKeyWABBPBUKQLUBPB-IAGOWNOFSA-N
XLogP0.92
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,7aR)-6-(oxan-4-ylmethyl)-4-(pyridin-4-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,7aR)-6-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aR)-6-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 97377367) is (4aR,7aR)-6-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aR)-6-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aR)-6-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@@H]2CN(CC3CCOCC3)C[C@H]2N1Cc1ccncc1.
What is the InChIKey of (4aR,7aR)-6-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is WABBPBUKQLUBPB-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H25N3O3/c22-18-13-24-17-12-20(9-15-3-7-23-8-4-15)11-16(17)21(18)10-14-1-5-19-6-2-14/h1-2,5-6,15-17H,3-4,7-13H2/t16-,17-/m1/s1.
What are the key properties of (4aR,7aR)-6-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aR)-6-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 331.42 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 97377367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).