N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide

C24H28FIN4O2S — CID 91006673

About N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide (PubChem CID 91006673) has the molecular formula C24H28FIN4O2S and a molecular weight of 582.48 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide.

Molecular Properties

• Compound Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide
• PubChem CID: 91006673
• Molecular Formula: C24H28FIN4O2S
• Molecular Weight: 582.48 g/mol
• Exact Mass: 582.10
• IUPAC Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide
• SMILES: CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)NC3CN4CCC3CC4)c2C1
• InChI: InChI=1S/C24H28FIN4O2S/c1-24(2)10-15-19(21(31)28-18-11-30-7-5-13(18)6-8-30)23(33-20(15)22(32)27-12-24)29-17-4-3-14(26)9-16(17)25/h3-4,9,13,18,29H,5-8,10-12H2,1-2H3,(H,27,32)(H,28,31)
• InChIKey: DEGHPHNYQFOUJX-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.48
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide?

The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide (CID 91006673) is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide.

What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide?

The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide is CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)NC3CN4CCC3CC4)c2C1.

What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide?

The InChIKey is DEGHPHNYQFOUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FIN4O2S/c1-24(2)10-15-19(21(31)28-18-11-30-7-5-13(18)6-8-30)23(33-20(15)22(32)27-12-24)29-17-4-3-14(26)9-16(17)25/h3-4,9,13,18,29H,5-8,10-12H2,1-2H3,(H,27,32)(H,28,31).

What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide?

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide has a molecular weight of 582.48 g/mol, XLogP of 4.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide is sourced from PubChem (CID 91006673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).