1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-methylpentane-1,2-dione

C19H20N2O5 — CID 25374169

About 1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-methylpentane-1,2-dione

1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-methylpentane-1,2-dione (PubChem CID 25374169) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-methylpentane-1,2-dione.

Molecular Properties

• Compound Name: 1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-methylpentane-1,2-dione
• PubChem CID: 25374169
• Molecular Formula: C19H20N2O5
• Molecular Weight: 356.38 g/mol
• Exact Mass: 356.14
• IUPAC Name: 1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-methylpentane-1,2-dione
• SMILES: CC(C)CC(=O)C(=O)N1CCc2onc(-c3ccc4c(c3)OCO4)c2C1
• InChI: InChI=1S/C19H20N2O5/c1-11(2)7-14(22)19(23)21-6-5-15-13(9-21)18(20-26-15)12-3-4-16-17(8-12)25-10-24-16/h3-4,8,11H,5-7,9-10H2,1-2H3
• InChIKey: PAGYKTITYNVMFS-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 81.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.38
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-methylpentane-1,2-dione?

The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-methylpentane-1,2-dione (CID 25374169) is 1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-methylpentane-1,2-dione.

What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-methylpentane-1,2-dione?

The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-methylpentane-1,2-dione is CC(C)CC(=O)C(=O)N1CCc2onc(-c3ccc4c(c3)OCO4)c2C1.

What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-methylpentane-1,2-dione?

The InChIKey is PAGYKTITYNVMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-11(2)7-14(22)19(23)21-6-5-15-13(9-21)18(20-26-15)12-3-4-16-17(8-12)25-10-24-16/h3-4,8,11H,5-7,9-10H2,1-2H3.

What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-methylpentane-1,2-dione?

1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-methylpentane-1,2-dione has a molecular weight of 356.38 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-methylpentane-1,2-dione is sourced from PubChem (CID 25374169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).