4-[(1R,9R)-3-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile

C25H27N3O2 — CID 162801311

About 4-[(1R,9R)-3-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile

4-[(1R,9R)-3-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile (PubChem CID 162801311) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-[(1R,9R)-3-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(1R,9R)-3-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile
• PubChem CID: 162801311
• Molecular Formula: C25H27N3O2
• Molecular Weight: 401.51 g/mol
• Exact Mass: 401.21
• IUPAC Name: 4-[(1R,9R)-3-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile
• SMILES: N#Cc1ccc(C(=O)N2C[C@H]3C[C@H](C2)c2c(C4CCCCC4)ccc(=O)n2C3)cc1
• InChI: InChI=1S/C25H27N3O2/c26-13-17-6-8-20(9-7-17)25(30)27-14-18-12-21(16-27)24-22(19-4-2-1-3-5-19)10-11-23(29)28(24)15-18/h6-11,18-19,21H,1-5,12,14-16H2/t18-,21-/m1/s1
• InChIKey: IRVUEPNHBMYVOD-WIYYLYMNSA-N
• XLogP: 4.03
• TPSA: 66.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.51
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,9R)-3-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile?

The IUPAC name of 4-[(1R,9R)-3-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile (CID 162801311) is 4-[(1R,9R)-3-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile.

What is the SMILES notation for 4-[(1R,9R)-3-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile?

The canonical SMILES for 4-[(1R,9R)-3-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2C[C@H]3C[C@H](C2)c2c(C4CCCCC4)ccc(=O)n2C3)cc1.

What is the InChIKey of 4-[(1R,9R)-3-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile?

The InChIKey is IRVUEPNHBMYVOD-WIYYLYMNSA-N. The full InChI is InChI=1S/C25H27N3O2/c26-13-17-6-8-20(9-7-17)25(30)27-14-18-12-21(16-27)24-22(19-4-2-1-3-5-19)10-11-23(29)28(24)15-18/h6-11,18-19,21H,1-5,12,14-16H2/t18-,21-/m1/s1.

What are the key properties of 4-[(1R,9R)-3-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile?

4-[(1R,9R)-3-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile has a molecular weight of 401.51 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,9R)-3-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile is sourced from PubChem (CID 162801311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).