3-[(2-bromo-5-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C14H15BrFN3O2 — CID 62850737

IUPAC3-[(2-bromo-5-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCNCC2)C(=O)N1Cc1cc(F)ccc1Br
InChIInChI=1S/C14H15BrFN3O2/c15-11-2-1-10(16)7-9(11)8-19-12(20)14(18-13(19)21)3-5-17-6-4-14/h1-2,7,17H,3-6,8H2,(H,18,21)
InChIKeyJSPBORXBGNPTGU-UHFFFAOYSA-N
MW356.20 g/mol
LogP1.76
Rot. Bonds2

About 3-[(2-bromo-5-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-[(2-bromo-5-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 62850737) has the molecular formula C14H15BrFN3O2 and a molecular weight of 356.20 g/mol. Its IUPAC name is 3-[(2-bromo-5-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[(2-bromo-5-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID62850737
Molecular FormulaC14H15BrFN3O2
Molecular Weight356.20 g/mol
Exact Mass355.03
IUPAC Name3-[(2-bromo-5-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCNCC2)C(=O)N1Cc1cc(F)ccc1Br
InChIInChI=1S/C14H15BrFN3O2/c15-11-2-1-10(16)7-9(11)8-19-12(20)14(18-13(19)21)3-5-17-6-4-14/h1-2,7,17H,3-6,8H2,(H,18,21)
InChIKeyJSPBORXBGNPTGU-UHFFFAOYSA-N
XLogP1.76
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[(2-bromo-5-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 62850737) is 3-[(2-bromo-5-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[(2-bromo-5-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[(2-bromo-5-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C1NC2(CCNCC2)C(=O)N1Cc1cc(F)ccc1Br.
What is the InChIKey of 3-[(2-bromo-5-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is JSPBORXBGNPTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFN3O2/c15-11-2-1-10(16)7-9(11)8-19-12(20)14(18-13(19)21)3-5-17-6-4-14/h1-2,7,17H,3-6,8H2,(H,18,21).
What are the key properties of 3-[(2-bromo-5-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-[(2-bromo-5-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 356.20 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-fluorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 62850737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).