(6Z)-4-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxamide

C28H28FN3O4 — CID 56965473

About (6Z)-4-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxamide

(6Z)-4-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxamide (PubChem CID 56965473) has the molecular formula C28H28FN3O4 and a molecular weight of 489.55 g/mol. Its IUPAC name is (6Z)-4-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxamide.

Molecular Properties

• Compound Name: (6Z)-4-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxamide
• PubChem CID: 56965473
• Molecular Formula: C28H28FN3O4
• Molecular Weight: 489.55 g/mol
• Exact Mass: 489.21
• IUPAC Name: (6Z)-4-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxamide
• SMILES: COc1ccc(C2/C=C\CN(C(=O)Nc3ccccc3OC)CC(=O)N2Cc2ccc(F)cc2)cc1
• InChI: InChI=1S/C28H28FN3O4/c1-35-23-15-11-21(12-16-23)25-7-5-17-31(28(34)30-24-6-3-4-8-26(24)36-2)19-27(33)32(25)18-20-9-13-22(29)14-10-20/h3-16,25H,17-19H2,1-2H3,(H,30,34)/b7-5-
• InChIKey: DOWUYALDBRXNFF-ALCCZGGFSA-N
• XLogP: 5.02
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.55
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6Z)-4-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxamide?

The IUPAC name of (6Z)-4-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxamide (CID 56965473) is (6Z)-4-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxamide.

What is the SMILES notation for (6Z)-4-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxamide?

The canonical SMILES for (6Z)-4-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxamide is COc1ccc(C2/C=C\CN(C(=O)Nc3ccccc3OC)CC(=O)N2Cc2ccc(F)cc2)cc1.

What is the InChIKey of (6Z)-4-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxamide?

The InChIKey is DOWUYALDBRXNFF-ALCCZGGFSA-N. The full InChI is InChI=1S/C28H28FN3O4/c1-35-23-15-11-21(12-16-23)25-7-5-17-31(28(34)30-24-6-3-4-8-26(24)36-2)19-27(33)32(25)18-20-9-13-22(29)14-10-20/h3-16,25H,17-19H2,1-2H3,(H,30,34)/b7-5-.

What are the key properties of (6Z)-4-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxamide?

(6Z)-4-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxamide has a molecular weight of 489.55 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-4-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxamide is sourced from PubChem (CID 56965473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).