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

C21H19N3O4 — CID 7531629

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

2-[[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile (PubChem CID 7531629) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
• PubChem CID: 7531629
• Molecular Formula: C21H19N3O4
• Molecular Weight: 377.40 g/mol
• Exact Mass: 377.14
• IUPAC Name: 2-[[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
• SMILES: C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(Cc2ccccc2C#N)C1=O
• InChI: InChI=1S/C21H19N3O4/c1-21(16-7-8-17-18(11-16)28-10-4-9-27-17)19(25)24(20(26)23-21)13-15-6-3-2-5-14(15)12-22/h2-3,5-8,11H,4,9-10,13H2,1H3,(H,23,26)/t21-/m1/s1
• InChIKey: HBZPRMMQRWYEJM-OAQYLSRUSA-N
• XLogP: 2.69
• TPSA: 91.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.40
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile?

The IUPAC name of 2-[[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile (CID 7531629) is 2-[[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile.

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

The canonical SMILES for 2-[[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile is C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(Cc2ccccc2C#N)C1=O.

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

The InChIKey is HBZPRMMQRWYEJM-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-21(16-7-8-17-18(11-16)28-10-4-9-27-17)19(25)24(20(26)23-21)13-15-6-3-2-5-14(15)12-22/h2-3,5-8,11H,4,9-10,13H2,1H3,(H,23,26)/t21-/m1/s1.

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

2-[[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile has a molecular weight of 377.40 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 7531629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).