1-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-3-cyclopentylimidazolidine-2,4,5-trione

C23H21BrN2O5 — CID 40855027

IUPAC1-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-3-cyclopentylimidazolidine-2,4,5-trione
SMILESO=C1C(=O)N(C2CCCC2)C(=O)N1Cc1cc(Br)cc2c1O[C@H](c1ccccc1)OC2
InChIInChI=1S/C23H21BrN2O5/c24-17-10-15(12-25-20(27)21(28)26(23(25)29)18-8-4-5-9-18)19-16(11-17)13-30-22(31-19)14-6-2-1-3-7-14/h1-3,6-7,10-11,18,22H,4-5,8-9,12-13H2/t22-/m1/s1
InChIKeyHVFBNXKGKFAHEV-JOCHJYFZSA-N
MW485.33 g/mol
LogP4.29
Rot. Bonds4

About 1-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-3-cyclopentylimidazolidine-2,4,5-trione

1-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-3-cyclopentylimidazolidine-2,4,5-trione (PubChem CID 40855027) has the molecular formula C23H21BrN2O5 and a molecular weight of 485.33 g/mol. Its IUPAC name is 1-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-3-cyclopentylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-3-cyclopentylimidazolidine-2,4,5-trione
PubChem CID40855027
Molecular FormulaC23H21BrN2O5
Molecular Weight485.33 g/mol
Exact Mass484.06
IUPAC Name1-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-3-cyclopentylimidazolidine-2,4,5-trione
SMILESO=C1C(=O)N(C2CCCC2)C(=O)N1Cc1cc(Br)cc2c1O[C@H](c1ccccc1)OC2
InChIInChI=1S/C23H21BrN2O5/c24-17-10-15(12-25-20(27)21(28)26(23(25)29)18-8-4-5-9-18)19-16(11-17)13-30-22(31-19)14-6-2-1-3-7-14/h1-3,6-7,10-11,18,22H,4-5,8-9,12-13H2/t22-/m1/s1
InChIKeyHVFBNXKGKFAHEV-JOCHJYFZSA-N
XLogP4.29
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.33
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-3-cyclopentylimidazolidine-2,4,5-trione?
The IUPAC name of 1-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-3-cyclopentylimidazolidine-2,4,5-trione (CID 40855027) is 1-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-3-cyclopentylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-3-cyclopentylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-3-cyclopentylimidazolidine-2,4,5-trione is O=C1C(=O)N(C2CCCC2)C(=O)N1Cc1cc(Br)cc2c1O[C@H](c1ccccc1)OC2.
What is the InChIKey of 1-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-3-cyclopentylimidazolidine-2,4,5-trione?
The InChIKey is HVFBNXKGKFAHEV-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H21BrN2O5/c24-17-10-15(12-25-20(27)21(28)26(23(25)29)18-8-4-5-9-18)19-16(11-17)13-30-22(31-19)14-6-2-1-3-7-14/h1-3,6-7,10-11,18,22H,4-5,8-9,12-13H2/t22-/m1/s1.
What are the key properties of 1-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-3-cyclopentylimidazolidine-2,4,5-trione?
1-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-3-cyclopentylimidazolidine-2,4,5-trione has a molecular weight of 485.33 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-3-cyclopentylimidazolidine-2,4,5-trione is sourced from PubChem (CID 40855027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).