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

C23H23N3O7 — CID 41081003

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

2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (PubChem CID 41081003) has the molecular formula C23H23N3O7 and a molecular weight of 453.45 g/mol. Its IUPAC name is 2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
• PubChem CID: 41081003
• Molecular Formula: C23H23N3O7
• Molecular Weight: 453.45 g/mol
• Exact Mass: 453.15
• IUPAC Name: 2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
• SMILES: C[C@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCCO3)C1=O
• InChI: InChI=1S/C23H23N3O7/c1-23(11-14-3-5-17-18(9-14)33-13-32-17)21(28)26(22(29)25-23)12-20(27)24-15-4-6-16-19(10-15)31-8-2-7-30-16/h3-6,9-10H,2,7-8,11-13H2,1H3,(H,24,27)(H,25,29)/t23-/m1/s1
• InChIKey: UQLJDTKWLRJVBY-HSZRJFAPSA-N
• XLogP: 2.07
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.45
LogP ≤ 5	2.07
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 2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (CID 41081003) is 2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is C[C@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCCO3)C1=O.

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

The InChIKey is UQLJDTKWLRJVBY-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H23N3O7/c1-23(11-14-3-5-17-18(9-14)33-13-32-17)21(28)26(22(29)25-23)12-20(27)24-15-4-6-16-19(10-15)31-8-2-7-30-16/h3-6,9-10H,2,7-8,11-13H2,1H3,(H,24,27)(H,25,29)/t23-/m1/s1.

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

2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide has a molecular weight of 453.45 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is sourced from PubChem (CID 41081003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).