3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione

C19H22FN5O2 — CID 163355100

IUPAC3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
SMILESO=C1NC2(CCCCCC2)C(=O)N1Cc1cn(Cc2ccccc2F)nn1
InChIInChI=1S/C19H22FN5O2/c20-16-8-4-3-7-14(16)11-24-12-15(22-23-24)13-25-17(26)19(21-18(25)27)9-5-1-2-6-10-19/h3-4,7-8,12H,1-2,5-6,9-11,13H2,(H,21,27)
InChIKeyXOMVDMXTECGYGA-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.61
Rot. Bonds4

About 3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione

3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione (PubChem CID 163355100) has the molecular formula C19H22FN5O2 and a molecular weight of 371.42 g/mol. Its IUPAC name is 3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione.

Molecular Properties

Compound Name3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
PubChem CID163355100
Molecular FormulaC19H22FN5O2
Molecular Weight371.42 g/mol
Exact Mass371.18
IUPAC Name3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
SMILESO=C1NC2(CCCCCC2)C(=O)N1Cc1cn(Cc2ccccc2F)nn1
InChIInChI=1S/C19H22FN5O2/c20-16-8-4-3-7-14(16)11-24-12-15(22-23-24)13-25-17(26)19(21-18(25)27)9-5-1-2-6-10-19/h3-4,7-8,12H,1-2,5-6,9-11,13H2,(H,21,27)
InChIKeyXOMVDMXTECGYGA-UHFFFAOYSA-N
XLogP2.61
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.61
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-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The IUPAC name of 3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione (CID 163355100) is 3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione.
What is the SMILES notation for 3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The canonical SMILES for 3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione is O=C1NC2(CCCCCC2)C(=O)N1Cc1cn(Cc2ccccc2F)nn1.
What is the InChIKey of 3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The InChIKey is XOMVDMXTECGYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O2/c20-16-8-4-3-7-14(16)11-24-12-15(22-23-24)13-25-17(26)19(21-18(25)27)9-5-1-2-6-10-19/h3-4,7-8,12H,1-2,5-6,9-11,13H2,(H,21,27).
What are the key properties of 3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione has a molecular weight of 371.42 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione is sourced from PubChem (CID 163355100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).