2,2-dimethyl-N'-[(7S)-6-oxo-5-(3,3,3-trifluoro-2-hydroxypropyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide

C25H23F8N3O4 — CID 142761194

About 2,2-dimethyl-N'-[(7S)-6-oxo-5-(3,3,3-trifluoro-2-hydroxypropyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide

2,2-dimethyl-N'-[(7S)-6-oxo-5-(3,3,3-trifluoro-2-hydroxypropyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide (PubChem CID 142761194) has the molecular formula C25H23F8N3O4 and a molecular weight of 581.46 g/mol. Its IUPAC name is 2,2-dimethyl-N'-[(7S)-6-oxo-5-(3,3,3-trifluoro-2-hydroxypropyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide.

Molecular Properties

• Compound Name: 2,2-dimethyl-N'-[(7S)-6-oxo-5-(3,3,3-trifluoro-2-hydroxypropyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
• PubChem CID: 142761194
• Molecular Formula: C25H23F8N3O4
• Molecular Weight: 581.46 g/mol
• Exact Mass: 581.16
• IUPAC Name: 2,2-dimethyl-N'-[(7S)-6-oxo-5-(3,3,3-trifluoro-2-hydroxypropyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
• SMILES: CC(C)(C(N)=O)C(=O)N(CC(F)(F)C(F)(F)F)[C@@H]1C(=O)N(CC(O)C(F)(F)F)c2ccccc2-c2ccccc21
• InChI: InChI=1S/C25H23F8N3O4/c1-22(2,20(34)39)21(40)36(12-23(26,27)25(31,32)33)18-15-9-4-3-7-13(15)14-8-5-6-10-16(14)35(19(18)38)11-17(37)24(28,29)30/h3-10,17-18,37H,11-12H2,1-2H3,(H2,34,39)/t17?,18-/m0/s1
• InChIKey: DEZIPPKJKYCXSB-ZVAWYAOSSA-N
• XLogP: 4.20
• TPSA: 103.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.46
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N'-[(7S)-6-oxo-5-(3,3,3-trifluoro-2-hydroxypropyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?

The IUPAC name of 2,2-dimethyl-N'-[(7S)-6-oxo-5-(3,3,3-trifluoro-2-hydroxypropyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide (CID 142761194) is 2,2-dimethyl-N'-[(7S)-6-oxo-5-(3,3,3-trifluoro-2-hydroxypropyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide.

What is the SMILES notation for 2,2-dimethyl-N'-[(7S)-6-oxo-5-(3,3,3-trifluoro-2-hydroxypropyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?

The canonical SMILES for 2,2-dimethyl-N'-[(7S)-6-oxo-5-(3,3,3-trifluoro-2-hydroxypropyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide is CC(C)(C(N)=O)C(=O)N(CC(F)(F)C(F)(F)F)[C@@H]1C(=O)N(CC(O)C(F)(F)F)c2ccccc2-c2ccccc21.

What is the InChIKey of 2,2-dimethyl-N'-[(7S)-6-oxo-5-(3,3,3-trifluoro-2-hydroxypropyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?

The InChIKey is DEZIPPKJKYCXSB-ZVAWYAOSSA-N. The full InChI is InChI=1S/C25H23F8N3O4/c1-22(2,20(34)39)21(40)36(12-23(26,27)25(31,32)33)18-15-9-4-3-7-13(15)14-8-5-6-10-16(14)35(19(18)38)11-17(37)24(28,29)30/h3-10,17-18,37H,11-12H2,1-2H3,(H2,34,39)/t17?,18-/m0/s1.

What are the key properties of 2,2-dimethyl-N'-[(7S)-6-oxo-5-(3,3,3-trifluoro-2-hydroxypropyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?

2,2-dimethyl-N'-[(7S)-6-oxo-5-(3,3,3-trifluoro-2-hydroxypropyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide has a molecular weight of 581.46 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-N'-[(7S)-6-oxo-5-(3,3,3-trifluoro-2-hydroxypropyl)-7H-benzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide is sourced from PubChem (CID 142761194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).