6-bromo-1'-hydroxy-8-methyl-1'-(1,1,2,2,2-pentafluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-1,5-dione

C15H14BrF5N2O3 — CID 135259221

IUPAC6-bromo-1'-hydroxy-8-methyl-1'-(1,1,2,2,2-pentafluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-1,5-dione
SMILESCc1cc(Br)c(=O)n2c1C(=O)NC21CCC(O)(C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C15H14BrF5N2O3/c1-7-6-8(16)11(25)23-9(7)10(24)22-13(23)4-2-12(26,3-5-13)14(17,18)15(19,20)21/h6,26H,2-5H2,1H3,(H,22,24)
InChIKeyVTSDUJVGUBCJRA-UHFFFAOYSA-N
MW445.18 g/mol
LogP2.82
Rot. Bonds1

About 6-bromo-1'-hydroxy-8-methyl-1'-(1,1,2,2,2-pentafluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-1,5-dione

6-bromo-1'-hydroxy-8-methyl-1'-(1,1,2,2,2-pentafluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-1,5-dione (PubChem CID 135259221) has the molecular formula C15H14BrF5N2O3 and a molecular weight of 445.18 g/mol. Its IUPAC name is 6-bromo-1'-hydroxy-8-methyl-1'-(1,1,2,2,2-pentafluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-1,5-dione.

Molecular Properties

Compound Name6-bromo-1'-hydroxy-8-methyl-1'-(1,1,2,2,2-pentafluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-1,5-dione
PubChem CID135259221
Molecular FormulaC15H14BrF5N2O3
Molecular Weight445.18 g/mol
Exact Mass444.01
IUPAC Name6-bromo-1'-hydroxy-8-methyl-1'-(1,1,2,2,2-pentafluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-1,5-dione
SMILESCc1cc(Br)c(=O)n2c1C(=O)NC21CCC(O)(C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C15H14BrF5N2O3/c1-7-6-8(16)11(25)23-9(7)10(24)22-13(23)4-2-12(26,3-5-13)14(17,18)15(19,20)21/h6,26H,2-5H2,1H3,(H,22,24)
InChIKeyVTSDUJVGUBCJRA-UHFFFAOYSA-N
XLogP2.82
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.18
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1'-hydroxy-8-methyl-1'-(1,1,2,2,2-pentafluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-1,5-dione?
The IUPAC name of 6-bromo-1'-hydroxy-8-methyl-1'-(1,1,2,2,2-pentafluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-1,5-dione (CID 135259221) is 6-bromo-1'-hydroxy-8-methyl-1'-(1,1,2,2,2-pentafluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-1,5-dione.
What is the SMILES notation for 6-bromo-1'-hydroxy-8-methyl-1'-(1,1,2,2,2-pentafluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-1,5-dione?
The canonical SMILES for 6-bromo-1'-hydroxy-8-methyl-1'-(1,1,2,2,2-pentafluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-1,5-dione is Cc1cc(Br)c(=O)n2c1C(=O)NC21CCC(O)(C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 6-bromo-1'-hydroxy-8-methyl-1'-(1,1,2,2,2-pentafluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-1,5-dione?
The InChIKey is VTSDUJVGUBCJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF5N2O3/c1-7-6-8(16)11(25)23-9(7)10(24)22-13(23)4-2-12(26,3-5-13)14(17,18)15(19,20)21/h6,26H,2-5H2,1H3,(H,22,24).
What are the key properties of 6-bromo-1'-hydroxy-8-methyl-1'-(1,1,2,2,2-pentafluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-1,5-dione?
6-bromo-1'-hydroxy-8-methyl-1'-(1,1,2,2,2-pentafluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-1,5-dione has a molecular weight of 445.18 g/mol, XLogP of 2.82, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1'-hydroxy-8-methyl-1'-(1,1,2,2,2-pentafluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-cyclohexane]-1,5-dione is sourced from PubChem (CID 135259221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).