3-cyano-5-oxo-7-phenyl-1,4-dihydro-1,4-diazepine-2-carboxamide

C₁₃H₁₀N₄O₂ — CID 117059320

About 3-cyano-5-oxo-7-phenyl-1,4-dihydro-1,4-diazepine-2-carboxamide

3-cyano-5-oxo-7-phenyl-1,4-dihydro-1,4-diazepine-2-carboxamide (PubChem CID 117059320) has the molecular formula C₁₃H₁₀N₄O₂ and a molecular weight of 254.25 g/mol. Its IUPAC name is 3-cyano-5-oxo-7-phenyl-1,4-dihydro-1,4-diazepine-2-carboxamide.

Molecular Properties

• Compound Name: 3-cyano-5-oxo-7-phenyl-1,4-dihydro-1,4-diazepine-2-carboxamide
• PubChem CID: 117059320
• Molecular Formula: C₁₃H₁₀N₄O₂
• Molecular Weight: 254.25 g/mol
• Exact Mass: 254.08
• IUPAC Name: 3-cyano-5-oxo-7-phenyl-1,4-dihydro-1,4-diazepine-2-carboxamide
• SMILES: N#CC1=C(C(N)=O)NC(c2ccccc2)=CC(=O)N1
• InChI: InChI=1S/C13H10N4O2/c14-7-10-12(13(15)19)17-9(6-11(18)16-10)8-4-2-1-3-5-8/h1-6,17H,(H2,15,19)(H,16,18)
• InChIKey: ZOGDAZFTBFUGDA-UHFFFAOYSA-N
• XLogP: -0.03
• TPSA: 108.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	254.25
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-oxo-7-phenyl-1,4-dihydro-1,4-diazepine-2-carboxamide?

The IUPAC name of 3-cyano-5-oxo-7-phenyl-1,4-dihydro-1,4-diazepine-2-carboxamide (CID 117059320) is 3-cyano-5-oxo-7-phenyl-1,4-dihydro-1,4-diazepine-2-carboxamide.

What is the SMILES notation for 3-cyano-5-oxo-7-phenyl-1,4-dihydro-1,4-diazepine-2-carboxamide?

The canonical SMILES for 3-cyano-5-oxo-7-phenyl-1,4-dihydro-1,4-diazepine-2-carboxamide is N#CC1=C(C(N)=O)NC(c2ccccc2)=CC(=O)N1.

What is the InChIKey of 3-cyano-5-oxo-7-phenyl-1,4-dihydro-1,4-diazepine-2-carboxamide?

The InChIKey is ZOGDAZFTBFUGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c14-7-10-12(13(15)19)17-9(6-11(18)16-10)8-4-2-1-3-5-8/h1-6,17H,(H2,15,19)(H,16,18).

What are the key properties of 3-cyano-5-oxo-7-phenyl-1,4-dihydro-1,4-diazepine-2-carboxamide?

3-cyano-5-oxo-7-phenyl-1,4-dihydro-1,4-diazepine-2-carboxamide has a molecular weight of 254.25 g/mol, XLogP of -0.03, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-5-oxo-7-phenyl-1,4-dihydro-1,4-diazepine-2-carboxamide is sourced from PubChem (CID 117059320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117059320 — identifiers, structure, computed properties (public domain)

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