2-[(4R)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

C21H19F2N3O5 — CID 40985259

About 2-[(4R)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

2-[(4R)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (PubChem CID 40985259) has the molecular formula C21H19F2N3O5 and a molecular weight of 431.40 g/mol. Its IUPAC name is 2-[(4R)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
• PubChem CID: 40985259
• Molecular Formula: C21H19F2N3O5
• Molecular Weight: 431.40 g/mol
• Exact Mass: 431.13
• IUPAC Name: 2-[(4R)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
• SMILES: C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCCO3)C1=O
• InChI: InChI=1S/C21H19F2N3O5/c1-21(14-9-12(22)3-5-15(14)23)19(28)26(20(29)25-21)11-18(27)24-13-4-6-16-17(10-13)31-8-2-7-30-16/h3-6,9-10H,2,7-8,11H2,1H3,(H,24,27)(H,25,29)/t21-/m1/s1
• InChIKey: IEJFZGCZQRILEX-OAQYLSRUSA-N
• XLogP: 2.53
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.40
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?

The IUPAC name of 2-[(4R)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (CID 40985259) is 2-[(4R)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.

What is the SMILES notation for 2-[(4R)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?

The canonical SMILES for 2-[(4R)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCCO3)C1=O.

What is the InChIKey of 2-[(4R)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?

The InChIKey is IEJFZGCZQRILEX-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H19F2N3O5/c1-21(14-9-12(22)3-5-15(14)23)19(28)26(20(29)25-21)11-18(27)24-13-4-6-16-17(10-13)31-8-2-7-30-16/h3-6,9-10H,2,7-8,11H2,1H3,(H,24,27)(H,25,29)/t21-/m1/s1.

What are the key properties of 2-[(4R)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?

2-[(4R)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide has a molecular weight of 431.40 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is sourced from PubChem (CID 40985259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).