2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(4-fluorophenyl)acetamide

C24H28FN3O4S — CID 53122528

About 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(4-fluorophenyl)acetamide

2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 53122528) has the molecular formula C24H28FN3O4S and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 53122528
• Molecular Formula: C24H28FN3O4S
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.18
• IUPAC Name: 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(4-fluorophenyl)acetamide
• SMILES: O=C(CN1C(=O)CCCc2cc(S(=O)(=O)N3CCCCCC3)ccc21)Nc1ccc(F)cc1
• InChI: InChI=1S/C24H28FN3O4S/c25-19-8-10-20(11-9-19)26-23(29)17-28-22-13-12-21(16-18(22)6-5-7-24(28)30)33(31,32)27-14-3-1-2-4-15-27/h8-13,16H,1-7,14-15,17H2,(H,26,29)
• InChIKey: TUPORLCISJAHQN-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(4-fluorophenyl)acetamide (CID 53122528) is 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(4-fluorophenyl)acetamide is O=C(CN1C(=O)CCCc2cc(S(=O)(=O)N3CCCCCC3)ccc21)Nc1ccc(F)cc1.

What is the InChIKey of 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(4-fluorophenyl)acetamide?

The InChIKey is TUPORLCISJAHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O4S/c25-19-8-10-20(11-9-19)26-23(29)17-28-22-13-12-21(16-18(22)6-5-7-24(28)30)33(31,32)27-14-3-1-2-4-15-27/h8-13,16H,1-7,14-15,17H2,(H,26,29).

What are the key properties of 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(4-fluorophenyl)acetamide?

2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 473.57 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 53122528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).