4-cyano-N-[6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide

C25H21N5O3 — CID 78522813

About 4-cyano-N-[6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide

4-cyano-N-[6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide (PubChem CID 78522813) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 4-cyano-N-[6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-cyano-N-[6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide
• PubChem CID: 78522813
• Molecular Formula: C25H21N5O3
• Molecular Weight: 439.48 g/mol
• Exact Mass: 439.16
• IUPAC Name: 4-cyano-N-[6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide
• SMILES: N#Cc1ccc(C(=O)Nc2ccc3n(c2=O)CC2CC3CN(C(=O)c3ccccn3)C2)cc1
• InChI: InChI=1S/C25H21N5O3/c26-12-16-4-6-18(7-5-16)23(31)28-21-8-9-22-19-11-17(14-30(22)25(21)33)13-29(15-19)24(32)20-3-1-2-10-27-20/h1-10,17,19H,11,13-15H2,(H,28,31)
• InChIKey: ZJOMTZROJMLPSR-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 108.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.48
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide?

The IUPAC name of 4-cyano-N-[6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide (CID 78522813) is 4-cyano-N-[6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide.

What is the SMILES notation for 4-cyano-N-[6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide?

The canonical SMILES for 4-cyano-N-[6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide is N#Cc1ccc(C(=O)Nc2ccc3n(c2=O)CC2CC3CN(C(=O)c3ccccn3)C2)cc1.

What is the InChIKey of 4-cyano-N-[6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide?

The InChIKey is ZJOMTZROJMLPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3/c26-12-16-4-6-18(7-5-16)23(31)28-21-8-9-22-19-11-17(14-30(22)25(21)33)13-29(15-19)24(32)20-3-1-2-10-27-20/h1-10,17,19H,11,13-15H2,(H,28,31).

What are the key properties of 4-cyano-N-[6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide?

4-cyano-N-[6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide has a molecular weight of 439.48 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide is sourced from PubChem (CID 78522813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).