8-[4-(4-fluorophenoxy)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C17H20FN3O4 — CID 56807566

IUPAC8-[4-(4-fluorophenoxy)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(C(=O)CCCOc3ccc(F)cc3)CC2)N1
InChIInChI=1S/C17H20FN3O4/c18-12-3-5-13(6-4-12)25-11-1-2-14(22)21-9-7-17(8-10-21)15(23)19-16(24)20-17/h3-6H,1-2,7-11H2,(H2,19,20,23,24)
InChIKeyRSJDBTKWRGENIY-UHFFFAOYSA-N
MW349.36 g/mol
LogP1.19
Rot. Bonds5

About 8-[4-(4-fluorophenoxy)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[4-(4-fluorophenoxy)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 56807566) has the molecular formula C17H20FN3O4 and a molecular weight of 349.36 g/mol. Its IUPAC name is 8-[4-(4-fluorophenoxy)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[4-(4-fluorophenoxy)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID56807566
Molecular FormulaC17H20FN3O4
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name8-[4-(4-fluorophenoxy)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(C(=O)CCCOc3ccc(F)cc3)CC2)N1
InChIInChI=1S/C17H20FN3O4/c18-12-3-5-13(6-4-12)25-11-1-2-14(22)21-9-7-17(8-10-21)15(23)19-16(24)20-17/h3-6H,1-2,7-11H2,(H2,19,20,23,24)
InChIKeyRSJDBTKWRGENIY-UHFFFAOYSA-N
XLogP1.19
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[3-(4-ethoxyphenyl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 56798699
8-(4-aminobutanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 54873031
8-butanoyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 42109419
3-(4-fluorophenoxy)-1-piperazin-1-ylpropan-1-one
CID 39256403
8-[3-(4-fluorophenyl)but-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 154775335
4-(4-fluorophenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one
CID 79031097
4-(4-fluorophenoxy)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]butan-1-one
CID 95348392
8-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 115949458
4-(4-methylphenoxy)-1-piperazin-1-ylbutan-1-one
CID 39257144
7-octanoyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 78995995
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride
CID 119410463
1-[4-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride
CID 119517972

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-fluorophenoxy)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[4-(4-fluorophenoxy)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 56807566) is 8-[4-(4-fluorophenoxy)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[4-(4-fluorophenoxy)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[4-(4-fluorophenoxy)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C1NC(=O)C2(CCN(C(=O)CCCOc3ccc(F)cc3)CC2)N1.
What is the InChIKey of 8-[4-(4-fluorophenoxy)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is RSJDBTKWRGENIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4/c18-12-3-5-13(6-4-12)25-11-1-2-14(22)21-9-7-17(8-10-21)15(23)19-16(24)20-17/h3-6H,1-2,7-11H2,(H2,19,20,23,24).
What are the key properties of 8-[4-(4-fluorophenoxy)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[4-(4-fluorophenoxy)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 349.36 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-fluorophenoxy)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 56807566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).