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

C27H27N3O — CID 163092340

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

3-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile (PubChem CID 163092340) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile
• PubChem CID: 163092340
• Molecular Formula: C27H27N3O
• Molecular Weight: 409.53 g/mol
• Exact Mass: 409.22
• IUPAC Name: 3-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc3n(c2=O)C[C@@H]2C[C@@H]3CN(CCCc3ccccc3)C2)c1
• InChI: InChI=1S/C27H27N3O/c28-16-21-8-4-10-23(14-21)25-11-12-26-24-15-22(18-30(26)27(25)31)17-29(19-24)13-5-9-20-6-2-1-3-7-20/h1-4,6-8,10-12,14,22,24H,5,9,13,15,17-19H2/t22-,24-/m1/s1
• InChIKey: CPJRYGCAQMWMTJ-ISKFKSNPSA-N
• XLogP: 4.44
• TPSA: 49.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.53
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile (CID 163092340) is 3-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile.

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

The canonical SMILES for 3-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile is N#Cc1cccc(-c2ccc3n(c2=O)C[C@@H]2C[C@@H]3CN(CCCc3ccccc3)C2)c1.

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

The InChIKey is CPJRYGCAQMWMTJ-ISKFKSNPSA-N. The full InChI is InChI=1S/C27H27N3O/c28-16-21-8-4-10-23(14-21)25-11-12-26-24-15-22(18-30(26)27(25)31)17-29(19-24)13-5-9-20-6-2-1-3-7-20/h1-4,6-8,10-12,14,22,24H,5,9,13,15,17-19H2/t22-,24-/m1/s1.

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

3-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile has a molecular weight of 409.53 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile is sourced from PubChem (CID 163092340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).