N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide

C26H29N3O5 — CID 40986089

About N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide

N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide (PubChem CID 40986089) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide
• PubChem CID: 40986089
• Molecular Formula: C26H29N3O5
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.21
• IUPAC Name: N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide
• SMILES: CC(C)[C@@H](NC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C26H29N3O5/c1-16(2)23(18-8-9-20-21(14-18)34-13-5-12-33-20)27-22(30)15-29-24(31)26(28-25(29)32)11-10-17-6-3-4-7-19(17)26/h3-4,6-9,14,16,23H,5,10-13,15H2,1-2H3,(H,27,30)(H,28,32)/t23-,26-/m1/s1
• InChIKey: AVXAOGGVOBMGOZ-ZEQKJWHPSA-N
• XLogP: 3.05
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.53
LogP ≤ 5	3.05
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 N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide?

The IUPAC name of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide (CID 40986089) is N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide.

What is the SMILES notation for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide?

The canonical SMILES for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide is CC(C)[C@@H](NC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)c1ccc2c(c1)OCCCO2.

What is the InChIKey of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide?

The InChIKey is AVXAOGGVOBMGOZ-ZEQKJWHPSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-16(2)23(18-8-9-20-21(14-18)34-13-5-12-33-20)27-22(30)15-29-24(31)26(28-25(29)32)11-10-17-6-3-4-7-19(17)26/h3-4,6-9,14,16,23H,5,10-13,15H2,1-2H3,(H,27,30)(H,28,32)/t23-,26-/m1/s1.

What are the key properties of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide?

N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide has a molecular weight of 463.53 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide is sourced from PubChem (CID 40986089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).