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

C33H30FN3O3 — CID 70678298

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

(6Z)-4-[(3-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-N-(2-phenylphenyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxamide (PubChem CID 70678298) has the molecular formula C33H30FN3O3 and a molecular weight of 535.62 g/mol. Its IUPAC name is (6Z)-4-[(3-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-N-(2-phenylphenyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxamide.

Molecular Properties

• Compound Name: (6Z)-4-[(3-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-N-(2-phenylphenyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxamide
• PubChem CID: 70678298
• Molecular Formula: C33H30FN3O3
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.23
• IUPAC Name: (6Z)-4-[(3-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-N-(2-phenylphenyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxamide
• SMILES: COc1ccc(C2/C=C\CN(C(=O)Nc3ccccc3-c3ccccc3)CC(=O)N2Cc2cccc(F)c2)cc1
• InChI: InChI=1S/C33H30FN3O3/c1-40-28-18-16-26(17-19-28)31-15-8-20-36(23-32(38)37(31)22-24-9-7-12-27(34)21-24)33(39)35-30-14-6-5-13-29(30)25-10-3-2-4-11-25/h2-19,21,31H,20,22-23H2,1H3,(H,35,39)/b15-8-
• InChIKey: XITLUMCWGZCBOE-NVNXTCNLSA-N
• XLogP: 6.68
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6Z)-4-[(3-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-N-(2-phenylphenyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxamide (CID 70678298) is (6Z)-4-[(3-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-N-(2-phenylphenyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxamide.

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

The canonical SMILES for (6Z)-4-[(3-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-N-(2-phenylphenyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxamide is COc1ccc(C2/C=C\CN(C(=O)Nc3ccccc3-c3ccccc3)CC(=O)N2Cc2cccc(F)c2)cc1.

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

The InChIKey is XITLUMCWGZCBOE-NVNXTCNLSA-N. The full InChI is InChI=1S/C33H30FN3O3/c1-40-28-18-16-26(17-19-28)31-15-8-20-36(23-32(38)37(31)22-24-9-7-12-27(34)21-24)33(39)35-30-14-6-5-13-29(30)25-10-3-2-4-11-25/h2-19,21,31H,20,22-23H2,1H3,(H,35,39)/b15-8-.

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

(6Z)-4-[(3-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-N-(2-phenylphenyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxamide has a molecular weight of 535.62 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-4-[(3-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-N-(2-phenylphenyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxamide is sourced from PubChem (CID 70678298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).