2-(4-methoxyphenyl)-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile

C22H20N4O3 — CID 39378402

About 2-(4-methoxyphenyl)-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile

2-(4-methoxyphenyl)-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 39378402) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-(4-methoxyphenyl)-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile
• PubChem CID: 39378402
• Molecular Formula: C22H20N4O3
• Molecular Weight: 388.43 g/mol
• Exact Mass: 388.15
• IUPAC Name: 2-(4-methoxyphenyl)-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile
• SMILES: COc1ccc(-c2nc(C#N)c(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)o2)cc1
• InChI: InChI=1S/C22H20N4O3/c1-28-17-7-5-15(6-8-17)21-24-18(10-23)22(29-21)25-11-14-9-16(13-25)19-3-2-4-20(27)26(19)12-14/h2-8,14,16H,9,11-13H2,1H3/t14-,16+/m1/s1
• InChIKey: WHAAZWMAWAOUON-ZBFHGGJFSA-N
• XLogP: 3.01
• TPSA: 84.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.43
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile?

The IUPAC name of 2-(4-methoxyphenyl)-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile (CID 39378402) is 2-(4-methoxyphenyl)-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for 2-(4-methoxyphenyl)-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile?

The canonical SMILES for 2-(4-methoxyphenyl)-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile is COc1ccc(-c2nc(C#N)c(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)o2)cc1.

What is the InChIKey of 2-(4-methoxyphenyl)-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile?

The InChIKey is WHAAZWMAWAOUON-ZBFHGGJFSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-28-17-7-5-15(6-8-17)21-24-18(10-23)22(29-21)25-11-14-9-16(13-25)19-3-2-4-20(27)26(19)12-14/h2-8,14,16H,9,11-13H2,1H3/t14-,16+/m1/s1.

What are the key properties of 2-(4-methoxyphenyl)-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile?

2-(4-methoxyphenyl)-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 388.43 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxyphenyl)-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 39378402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).