7-(3-bromo-4-fluorophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione

C12H8BrFN2O3 — CID 104782111

IUPAC7-(3-bromo-4-fluorophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
SMILESO=C1NC(=O)C2(CC2)C(=O)N1c1ccc(F)c(Br)c1
InChIInChI=1S/C12H8BrFN2O3/c13-7-5-6(1-2-8(7)14)16-10(18)12(3-4-12)9(17)15-11(16)19/h1-2,5H,3-4H2,(H,15,17,19)
InChIKeyMYGHWYIALIUYJQ-UHFFFAOYSA-N
MW327.11 g/mol
LogP1.95
Rot. Bonds1

About 7-(3-bromo-4-fluorophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione

7-(3-bromo-4-fluorophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione (PubChem CID 104782111) has the molecular formula C12H8BrFN2O3 and a molecular weight of 327.11 g/mol. Its IUPAC name is 7-(3-bromo-4-fluorophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione.

Molecular Properties

Compound Name7-(3-bromo-4-fluorophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
PubChem CID104782111
Molecular FormulaC12H8BrFN2O3
Molecular Weight327.11 g/mol
Exact Mass325.97
IUPAC Name7-(3-bromo-4-fluorophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
SMILESO=C1NC(=O)C2(CC2)C(=O)N1c1ccc(F)c(Br)c1
InChIInChI=1S/C12H8BrFN2O3/c13-7-5-6(1-2-8(7)14)16-10(18)12(3-4-12)9(17)15-11(16)19/h1-2,5H,3-4H2,(H,15,17,19)
InChIKeyMYGHWYIALIUYJQ-UHFFFAOYSA-N
XLogP1.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.11
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-bromo-4-fluorophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione?
The IUPAC name of 7-(3-bromo-4-fluorophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione (CID 104782111) is 7-(3-bromo-4-fluorophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione.
What is the SMILES notation for 7-(3-bromo-4-fluorophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione?
The canonical SMILES for 7-(3-bromo-4-fluorophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione is O=C1NC(=O)C2(CC2)C(=O)N1c1ccc(F)c(Br)c1.
What is the InChIKey of 7-(3-bromo-4-fluorophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione?
The InChIKey is MYGHWYIALIUYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2O3/c13-7-5-6(1-2-8(7)14)16-10(18)12(3-4-12)9(17)15-11(16)19/h1-2,5H,3-4H2,(H,15,17,19).
What are the key properties of 7-(3-bromo-4-fluorophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione?
7-(3-bromo-4-fluorophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione has a molecular weight of 327.11 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromo-4-fluorophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione is sourced from PubChem (CID 104782111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).