7-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-chlorophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione

C17H12BrClFN3O2 — CID 166098715

IUPAC7-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-chlorophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione
SMILESO=C1NC2(CC(c3ccccc3Cl)C2)C(=O)N1c1cc(Br)cnc1F
InChIInChI=1S/C17H12BrClFN3O2/c18-10-5-13(14(20)21-8-10)23-15(24)17(22-16(23)25)6-9(7-17)11-3-1-2-4-12(11)19/h1-5,8-9H,6-7H2,(H,22,25)
InChIKeyXEGNDZDXGIFLLP-UHFFFAOYSA-N
MW424.66 g/mol
LogP4.01
Rot. Bonds2

About 7-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-chlorophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione

7-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-chlorophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione (PubChem CID 166098715) has the molecular formula C17H12BrClFN3O2 and a molecular weight of 424.66 g/mol. Its IUPAC name is 7-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-chlorophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione.

Molecular Properties

Compound Name7-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-chlorophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione
PubChem CID166098715
Molecular FormulaC17H12BrClFN3O2
Molecular Weight424.66 g/mol
Exact Mass422.98
IUPAC Name7-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-chlorophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione
SMILESO=C1NC2(CC(c3ccccc3Cl)C2)C(=O)N1c1cc(Br)cnc1F
InChIInChI=1S/C17H12BrClFN3O2/c18-10-5-13(14(20)21-8-10)23-15(24)17(22-16(23)25)6-9(7-17)11-3-1-2-4-12(11)19/h1-5,8-9H,6-7H2,(H,22,25)
InChIKeyXEGNDZDXGIFLLP-UHFFFAOYSA-N
XLogP4.01
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.66
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-chlorophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione?
The IUPAC name of 7-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-chlorophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione (CID 166098715) is 7-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-chlorophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione.
What is the SMILES notation for 7-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-chlorophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione?
The canonical SMILES for 7-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-chlorophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione is O=C1NC2(CC(c3ccccc3Cl)C2)C(=O)N1c1cc(Br)cnc1F.
What is the InChIKey of 7-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-chlorophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione?
The InChIKey is XEGNDZDXGIFLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClFN3O2/c18-10-5-13(14(20)21-8-10)23-15(24)17(22-16(23)25)6-9(7-17)11-3-1-2-4-12(11)19/h1-5,8-9H,6-7H2,(H,22,25).
What are the key properties of 7-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-chlorophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione?
7-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-chlorophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione has a molecular weight of 424.66 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-chlorophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione is sourced from PubChem (CID 166098715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).