(5S)-5-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione

C22H20N2O7 — CID 41058914

About (5S)-5-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione

(5S)-5-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione (PubChem CID 41058914) has the molecular formula C22H20N2O7 and a molecular weight of 424.41 g/mol. Its IUPAC name is (5S)-5-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
• PubChem CID: 41058914
• Molecular Formula: C22H20N2O7
• Molecular Weight: 424.41 g/mol
• Exact Mass: 424.13
• IUPAC Name: (5S)-5-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
• SMILES: C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)c2ccc3c(c2)OCCCO3)C1=O
• InChI: InChI=1S/C22H20N2O7/c1-22(14-4-6-17-19(10-14)31-12-30-17)20(26)24(21(27)23-22)11-15(25)13-3-5-16-18(9-13)29-8-2-7-28-16/h3-6,9-10H,2,7-8,11-12H2,1H3,(H,23,27)/t22-/m0/s1
• InChIKey: ASQIXQZZLNOMEP-QFIPXVFZSA-N
• XLogP: 2.23
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.41
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
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 (5S)-5-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione?

The IUPAC name of (5S)-5-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione (CID 41058914) is (5S)-5-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione?

The canonical SMILES for (5S)-5-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione is C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)c2ccc3c(c2)OCCCO3)C1=O.

What is the InChIKey of (5S)-5-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione?

The InChIKey is ASQIXQZZLNOMEP-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H20N2O7/c1-22(14-4-6-17-19(10-14)31-12-30-17)20(26)24(21(27)23-22)11-15(25)13-3-5-16-18(9-13)29-8-2-7-28-16/h3-6,9-10H,2,7-8,11-12H2,1H3,(H,23,27)/t22-/m0/s1.

What are the key properties of (5S)-5-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione?

(5S)-5-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 424.41 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 41058914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).