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

C24H20N4O2 — CID 7662758

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

3-[(1R,9S)-6-oxo-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile (PubChem CID 7662758) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[(1R,9S)-6-oxo-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(1R,9S)-6-oxo-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile
• PubChem CID: 7662758
• Molecular Formula: C24H20N4O2
• Molecular Weight: 396.45 g/mol
• Exact Mass: 396.16
• IUPAC Name: 3-[(1R,9S)-6-oxo-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)c4ccncc4)C2)C3)c1
• InChI: InChI=1S/C24H20N4O2/c25-12-16-2-1-3-19(10-16)21-4-5-22(29)28-14-17-11-20(23(21)28)15-27(13-17)24(30)18-6-8-26-9-7-18/h1-10,17,20H,11,13-15H2/t17-,20+/m0/s1
• InChIKey: SRHKXGBRSWAYJN-FXAWDEMLSA-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 3-[(1R,9S)-6-oxo-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile?

The IUPAC name of 3-[(1R,9S)-6-oxo-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile (CID 7662758) is 3-[(1R,9S)-6-oxo-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile.

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

The canonical SMILES for 3-[(1R,9S)-6-oxo-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile is N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)c4ccncc4)C2)C3)c1.

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

The InChIKey is SRHKXGBRSWAYJN-FXAWDEMLSA-N. The full InChI is InChI=1S/C24H20N4O2/c25-12-16-2-1-3-19(10-16)21-4-5-22(29)28-14-17-11-20(23(21)28)15-27(13-17)24(30)18-6-8-26-9-7-18/h1-10,17,20H,11,13-15H2/t17-,20+/m0/s1.

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

3-[(1R,9S)-6-oxo-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]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 3-[(1R,9S)-6-oxo-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile is sourced from PubChem (CID 7662758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).