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

C27H31N3O5 — CID 55398348

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

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetamide (PubChem CID 55398348) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetamide.

Molecular Properties

• Compound Name: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetamide
• PubChem CID: 55398348
• Molecular Formula: C27H31N3O5
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.23
• IUPAC Name: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetamide
• SMILES: CC(C)C(NC(=O)CN1C(=O)NC2(CCc3ccccc3C2)C1=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C27H31N3O5/c1-17(2)24(19-8-9-21-22(14-19)35-13-5-12-34-21)28-23(31)16-30-25(32)27(29-26(30)33)11-10-18-6-3-4-7-20(18)15-27/h3-4,6-9,14,17,24H,5,10-13,15-16H2,1-2H3,(H,28,31)(H,29,33)
• InChIKey: MPDVXPJNRSQLQU-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	3.14
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-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetamide?

The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetamide (CID 55398348) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetamide.

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

The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetamide is CC(C)C(NC(=O)CN1C(=O)NC2(CCc3ccccc3C2)C1=O)c1ccc2c(c1)OCCCO2.

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

The InChIKey is MPDVXPJNRSQLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-17(2)24(19-8-9-21-22(14-19)35-13-5-12-34-21)28-23(31)16-30-25(32)27(29-26(30)33)11-10-18-6-3-4-7-20(18)15-27/h3-4,6-9,14,17,24H,5,10-13,15-16H2,1-2H3,(H,28,31)(H,29,33).

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

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetamide has a molecular weight of 477.56 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetamide is sourced from PubChem (CID 55398348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).