3-[7-(cyanomethoxy)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile

C26H16N4O2 — CID 22448830

About 3-[7-(cyanomethoxy)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile

3-[7-(cyanomethoxy)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile (PubChem CID 22448830) has the molecular formula C26H16N4O2 and a molecular weight of 416.44 g/mol. Its IUPAC name is 3-[7-(cyanomethoxy)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[7-(cyanomethoxy)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
• PubChem CID: 22448830
• Molecular Formula: C26H16N4O2
• Molecular Weight: 416.44 g/mol
• Exact Mass: 416.13
• IUPAC Name: 3-[7-(cyanomethoxy)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
• SMILES: N#CCOc1cc2c(cc1C#Cc1ccccc1)NC(=O)CC(c1cccc(C#N)c1)=N2
• InChI: InChI=1S/C26H16N4O2/c27-11-12-32-25-15-24-23(14-21(25)10-9-18-5-2-1-3-6-18)30-26(31)16-22(29-24)20-8-4-7-19(13-20)17-28/h1-8,13-15H,12,16H2,(H,30,31)
• InChIKey: NMVLUUKGEXUMHK-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 98.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.44
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-(cyanomethoxy)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile?

The IUPAC name of 3-[7-(cyanomethoxy)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile (CID 22448830) is 3-[7-(cyanomethoxy)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile.

What is the SMILES notation for 3-[7-(cyanomethoxy)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile?

The canonical SMILES for 3-[7-(cyanomethoxy)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile is N#CCOc1cc2c(cc1C#Cc1ccccc1)NC(=O)CC(c1cccc(C#N)c1)=N2.

What is the InChIKey of 3-[7-(cyanomethoxy)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile?

The InChIKey is NMVLUUKGEXUMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N4O2/c27-11-12-32-25-15-24-23(14-21(25)10-9-18-5-2-1-3-6-18)30-26(31)16-22(29-24)20-8-4-7-19(13-20)17-28/h1-8,13-15H,12,16H2,(H,30,31).

What are the key properties of 3-[7-(cyanomethoxy)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile?

3-[7-(cyanomethoxy)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile has a molecular weight of 416.44 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(cyanomethoxy)-2-oxo-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile is sourced from PubChem (CID 22448830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).