(4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C17H25N3O2 — CID 118741197

IUPAC(4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESc1ccc(CN2C[C@@H]3OCCN(CC4CCCO4)[C@@H]3C2)nc1
InChIInChI=1S/C17H25N3O2/c1-2-6-18-14(4-1)10-19-12-16-17(13-19)22-9-7-20(16)11-15-5-3-8-21-15/h1-2,4,6,15-17H,3,5,7-13H2/t15?,16-,17+/m1/s1
InChIKeyAWSNCMOQEFYRPS-FGJGXXMFSA-N
MW303.41 g/mol
LogP1.15
Rot. Bonds4

About (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

(4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 118741197) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID118741197
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESc1ccc(CN2C[C@@H]3OCCN(CC4CCCO4)[C@@H]3C2)nc1
InChIInChI=1S/C17H25N3O2/c1-2-6-18-14(4-1)10-19-12-16-17(13-19)22-9-7-20(16)11-15-5-3-8-21-15/h1-2,4,6,15-17H,3,5,7-13H2/t15?,16-,17+/m1/s1
InChIKeyAWSNCMOQEFYRPS-FGJGXXMFSA-N
XLogP1.15
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 118741197) is (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is c1ccc(CN2C[C@@H]3OCCN(CC4CCCO4)[C@@H]3C2)nc1.
What is the InChIKey of (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is AWSNCMOQEFYRPS-FGJGXXMFSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-2-6-18-14(4-1)10-19-12-16-17(13-19)22-9-7-20(16)11-15-5-3-8-21-15/h1-2,4,6,15-17H,3,5,7-13H2/t15?,16-,17+/m1/s1.
What are the key properties of (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 303.41 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 118741197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).