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

C26H25N3O2 — CID 162929355

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

3-[[(1R,9R)-5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile (PubChem CID 162929355) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 3-[[(1R,9R)-5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[(1R,9R)-5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile
• PubChem CID: 162929355
• Molecular Formula: C26H25N3O2
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.19
• IUPAC Name: 3-[[(1R,9R)-5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile
• SMILES: COc1ccc(-c2ccc3n(c2=O)C[C@@H]2C[C@@H]3CN(Cc3cccc(C#N)c3)C2)cc1
• InChI: InChI=1S/C26H25N3O2/c1-31-23-7-5-21(6-8-23)24-9-10-25-22-12-20(16-29(25)26(24)30)15-28(17-22)14-19-4-2-3-18(11-19)13-27/h2-11,20,22H,12,14-17H2,1H3/t20-,22-/m1/s1
• InChIKey: MLZUPIUTHRVNEU-IFMALSPDSA-N
• XLogP: 4.01
• TPSA: 58.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[(1R,9R)-5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile (CID 162929355) is 3-[[(1R,9R)-5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile.

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

The canonical SMILES for 3-[[(1R,9R)-5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile is COc1ccc(-c2ccc3n(c2=O)C[C@@H]2C[C@@H]3CN(Cc3cccc(C#N)c3)C2)cc1.

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

The InChIKey is MLZUPIUTHRVNEU-IFMALSPDSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-31-23-7-5-21(6-8-23)24-9-10-25-22-12-20(16-29(25)26(24)30)15-28(17-22)14-19-4-2-3-18(11-19)13-27/h2-11,20,22H,12,14-17H2,1H3/t20-,22-/m1/s1.

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

3-[[(1R,9R)-5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile has a molecular weight of 411.51 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R,9R)-5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile is sourced from PubChem (CID 162929355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).