7-(5-bromo-2-fluorobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C13H11BrFN3O3 — CID 78995962

IUPAC7-(5-bromo-2-fluorobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(C(=O)c3cc(Br)ccc3F)C2)N1
InChIInChI=1S/C13H11BrFN3O3/c14-7-1-2-9(15)8(5-7)10(19)18-4-3-13(6-18)11(20)16-12(21)17-13/h1-2,5H,3-4,6H2,(H2,16,17,20,21)
InChIKeyPSVGDIBFFSHLFW-UHFFFAOYSA-N
MW356.15 g/mol
LogP1.01
Rot. Bonds1

About 7-(5-bromo-2-fluorobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

7-(5-bromo-2-fluorobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 78995962) has the molecular formula C13H11BrFN3O3 and a molecular weight of 356.15 g/mol. Its IUPAC name is 7-(5-bromo-2-fluorobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name7-(5-bromo-2-fluorobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID78995962
Molecular FormulaC13H11BrFN3O3
Molecular Weight356.15 g/mol
Exact Mass355.00
IUPAC Name7-(5-bromo-2-fluorobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(C(=O)c3cc(Br)ccc3F)C2)N1
InChIInChI=1S/C13H11BrFN3O3/c14-7-1-2-9(15)8(5-7)10(19)18-4-3-13(6-18)11(20)16-12(21)17-13/h1-2,5H,3-4,6H2,(H2,16,17,20,21)
InChIKeyPSVGDIBFFSHLFW-UHFFFAOYSA-N
XLogP1.01
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.15
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(5-bromo-2-methylbenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 79012195
7-(3,5-dibromobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 103908737
7-(2-bromofuran-3-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 106854189
7-(4-bromo-3-chlorobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 80998098
7-(6-fluoropyridine-3-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 79210280
7-(5-fluoropyridine-3-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 115694744
7-(5-bromo-4-methylthiophene-2-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 79964208
azocan-1-yl-(5-bromo-2-fluorophenyl)methanone
CID 28801538
7-[2-(2-fluorophenyl)acetyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 78996426
7-(3-methylbenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 78996277
7-(3-ethyl-1-methylpyrazole-4-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 103894152
(5-bromo-2-fluorophenyl)-(4-hydroxy-3,3-dimethylpiperidin-1-yl)methanone
CID 115276511

Frequently Asked Questions

What is the IUPAC name of 7-(5-bromo-2-fluorobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 7-(5-bromo-2-fluorobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 78995962) is 7-(5-bromo-2-fluorobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 7-(5-bromo-2-fluorobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 7-(5-bromo-2-fluorobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is O=C1NC(=O)C2(CCN(C(=O)c3cc(Br)ccc3F)C2)N1.
What is the InChIKey of 7-(5-bromo-2-fluorobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is PSVGDIBFFSHLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3O3/c14-7-1-2-9(15)8(5-7)10(19)18-4-3-13(6-18)11(20)16-12(21)17-13/h1-2,5H,3-4,6H2,(H2,16,17,20,21).
What are the key properties of 7-(5-bromo-2-fluorobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
7-(5-bromo-2-fluorobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 356.15 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-bromo-2-fluorobenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 78995962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).