3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C22H23N3O7 — CID 46924743

About 3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 46924743) has the molecular formula C22H23N3O7 and a molecular weight of 441.44 g/mol. Its IUPAC name is 3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

• Compound Name: 3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
• PubChem CID: 46924743
• Molecular Formula: C22H23N3O7
• Molecular Weight: 441.44 g/mol
• Exact Mass: 441.15
• IUPAC Name: 3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
• SMILES: COc1cc(NC(=O)C2C3C=CC4(CN(c5cc(C)on5)C(=O)C24)O3)cc(OC)c1OC
• InChI: InChI=1S/C22H23N3O7/c1-11-7-16(24-32-11)25-10-22-6-5-13(31-22)17(18(22)21(25)27)20(26)23-12-8-14(28-2)19(30-4)15(9-12)29-3/h5-9,13,17-18H,10H2,1-4H3,(H,23,26)
• InChIKey: DBJBXZBUIBMHFA-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 112.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.44
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The IUPAC name of 3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 46924743) is 3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

What is the SMILES notation for 3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The canonical SMILES for 3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is COc1cc(NC(=O)C2C3C=CC4(CN(c5cc(C)on5)C(=O)C24)O3)cc(OC)c1OC.

What is the InChIKey of 3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The InChIKey is DBJBXZBUIBMHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O7/c1-11-7-16(24-32-11)25-10-22-6-5-13(31-22)17(18(22)21(25)27)20(26)23-12-8-14(28-2)19(30-4)15(9-12)29-3/h5-9,13,17-18H,10H2,1-4H3,(H,23,26).

What are the key properties of 3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 441.44 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 46924743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).