4-(6-oxo-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)benzonitrile

C24H20N4O2 — CID 78441808

About 4-(6-oxo-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)benzonitrile

4-(6-oxo-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)benzonitrile (PubChem CID 78441808) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 4-(6-oxo-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)benzonitrile.

Molecular Properties

• Compound Name: 4-(6-oxo-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)benzonitrile
• PubChem CID: 78441808
• Molecular Formula: C24H20N4O2
• Molecular Weight: 396.45 g/mol
• Exact Mass: 396.16
• IUPAC Name: 4-(6-oxo-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)benzonitrile
• SMILES: N#Cc1ccc(C(=O)N2CC3CC(C2)c2c(-c4cccnc4)ccc(=O)n2C3)cc1
• InChI: InChI=1S/C24H20N4O2/c25-11-16-3-5-18(6-4-16)24(30)27-13-17-10-20(15-27)23-21(19-2-1-9-26-12-19)7-8-22(29)28(23)14-17/h1-9,12,17,20H,10,13-15H2
• InChIKey: YKPOTGGRJQQYFV-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 78.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.45
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-(6-oxo-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)benzonitrile (CID 78441808) is 4-(6-oxo-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)benzonitrile.

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

The canonical SMILES for 4-(6-oxo-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)benzonitrile is N#Cc1ccc(C(=O)N2CC3CC(C2)c2c(-c4cccnc4)ccc(=O)n2C3)cc1.

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

The InChIKey is YKPOTGGRJQQYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2/c25-11-16-3-5-18(6-4-16)24(30)27-13-17-10-20(15-27)23-21(19-2-1-9-26-12-19)7-8-22(29)28(23)14-17/h1-9,12,17,20H,10,13-15H2.

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

4-(6-oxo-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)benzonitrile has a molecular weight of 396.45 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-oxo-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)benzonitrile is sourced from PubChem (CID 78441808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).