3-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C17H18FN5O2 — CID 163355150

IUPAC3-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCCCC2)C(=O)N1Cc1cn(-c2ccc(F)cc2)nn1
InChIInChI=1S/C17H18FN5O2/c18-12-4-6-14(7-5-12)23-11-13(20-21-23)10-22-15(24)17(19-16(22)25)8-2-1-3-9-17/h4-7,11H,1-3,8-10H2,(H,19,25)
InChIKeyJKFNPNIYGPEMIV-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.16
Rot. Bonds3

About 3-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

3-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 163355150) has the molecular formula C17H18FN5O2 and a molecular weight of 343.36 g/mol. Its IUPAC name is 3-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID163355150
Molecular FormulaC17H18FN5O2
Molecular Weight343.36 g/mol
Exact Mass343.14
IUPAC Name3-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCCCC2)C(=O)N1Cc1cn(-c2ccc(F)cc2)nn1
InChIInChI=1S/C17H18FN5O2/c18-12-4-6-14(7-5-12)23-11-13(20-21-23)10-22-15(24)17(19-16(22)25)8-2-1-3-9-17/h4-7,11H,1-3,8-10H2,(H,19,25)
InChIKeyJKFNPNIYGPEMIV-UHFFFAOYSA-N
XLogP2.16
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 163355150) is 3-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is O=C1NC2(CCCCC2)C(=O)N1Cc1cn(-c2ccc(F)cc2)nn1.
What is the InChIKey of 3-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is JKFNPNIYGPEMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O2/c18-12-4-6-14(7-5-12)23-11-13(20-21-23)10-22-15(24)17(19-16(22)25)8-2-1-3-9-17/h4-7,11H,1-3,8-10H2,(H,19,25).
What are the key properties of 3-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 343.36 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 163355150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).