8-(4-fluorobenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

C21H25FN4O2 — CID 72847294

IUPAC8-(4-fluorobenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCCN(C(=O)c3ccc(F)cc3)C2)CN1CCc1cnc[nH]1
InChIInChI=1S/C21H25FN4O2/c22-17-4-2-16(3-5-17)20(28)26-10-1-8-21(14-26)9-6-19(27)25(13-21)11-7-18-12-23-15-24-18/h2-5,12,15H,1,6-11,13-14H2,(H,23,24)
InChIKeyFTKWWFITKHTTRI-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.64
Rot. Bonds4

About 8-(4-fluorobenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

8-(4-fluorobenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 72847294) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is 8-(4-fluorobenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name8-(4-fluorobenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID72847294
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name8-(4-fluorobenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCCN(C(=O)c3ccc(F)cc3)C2)CN1CCc1cnc[nH]1
InChIInChI=1S/C21H25FN4O2/c22-17-4-2-16(3-5-17)20(28)26-10-1-8-21(14-26)9-6-19(27)25(13-21)11-7-18-12-23-15-24-18/h2-5,12,15H,1,6-11,13-14H2,(H,23,24)
InChIKeyFTKWWFITKHTTRI-UHFFFAOYSA-N
XLogP2.64
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6R)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(pyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96581260
(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(6-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96576314
(6S)-8-(furan-3-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 96574913
8-(3-hydroxybenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72849066
(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(6-oxo-1H-pyrazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97113026
(6R)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(pyrazine-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96579307
(6R)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(5-methylpyrazine-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97122235
8-[(4-fluorophenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70744882
(6S)-8-(2-cyclopentylacetyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97113570
8-(2,5-dimethylfuran-3-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72859833
(6R)-8-(2,5-dimethylfuran-3-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97118568
(6S)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97109967

Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorobenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 8-(4-fluorobenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one (CID 72847294) is 8-(4-fluorobenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 8-(4-fluorobenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 8-(4-fluorobenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one is O=C1CCC2(CCCN(C(=O)c3ccc(F)cc3)C2)CN1CCc1cnc[nH]1.
What is the InChIKey of 8-(4-fluorobenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is FTKWWFITKHTTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c22-17-4-2-16(3-5-17)20(28)26-10-1-8-21(14-26)9-6-19(27)25(13-21)11-7-18-12-23-15-24-18/h2-5,12,15H,1,6-11,13-14H2,(H,23,24).
What are the key properties of 8-(4-fluorobenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one?
8-(4-fluorobenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 384.46 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorobenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72847294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).