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

C23H25N3O7 — CID 41104966

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

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4R)-4-(3,4-dimethoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide (PubChem CID 41104966) has the molecular formula C23H25N3O7 and a molecular weight of 455.47 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4R)-4-(3,4-dimethoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4R)-4-(3,4-dimethoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
• PubChem CID: 41104966
• Molecular Formula: C23H25N3O7
• Molecular Weight: 455.47 g/mol
• Exact Mass: 455.17
• IUPAC Name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4R)-4-(3,4-dimethoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
• SMILES: COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc4c(c3)OCCCO4)C2=O)cc1OC
• InChI: InChI=1S/C23H25N3O7/c1-23(14-5-7-16(30-2)18(11-14)31-3)21(28)26(22(29)25-23)13-20(27)24-15-6-8-17-19(12-15)33-10-4-9-32-17/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,24,27)(H,25,29)/t23-/m1/s1
• InChIKey: WEBCNHGDNCBMDC-HSZRJFAPSA-N
• XLogP: 2.27
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.47
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4R)-4-(3,4-dimethoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide (CID 41104966) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4R)-4-(3,4-dimethoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide.

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

The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4R)-4-(3,4-dimethoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide is COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc4c(c3)OCCCO4)C2=O)cc1OC.

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

The InChIKey is WEBCNHGDNCBMDC-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H25N3O7/c1-23(14-5-7-16(30-2)18(11-14)31-3)21(28)26(22(29)25-23)13-20(27)24-15-6-8-17-19(12-15)33-10-4-9-32-17/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,24,27)(H,25,29)/t23-/m1/s1.

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

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4R)-4-(3,4-dimethoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide has a molecular weight of 455.47 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4R)-4-(3,4-dimethoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 41104966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).