ethyl 4-(4-fluorophenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate

C23H26FN3O3 — CID 46246096

IUPACethyl 4-(4-fluorophenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)N=C(c1ccc(F)cc1)CC(c1ccccc1O)N2
InChIInChI=1S/C23H26FN3O3/c1-2-30-22(29)27-13-11-23(12-14-27)25-19(16-7-9-17(24)10-8-16)15-20(26-23)18-5-3-4-6-21(18)28/h3-10,20,26,28H,2,11-15H2,1H3
InChIKeyXOPPSXGXKCTKEZ-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.00
Rot. Bonds3

About ethyl 4-(4-fluorophenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate

ethyl 4-(4-fluorophenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate (PubChem CID 46246096) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
PubChem CID46246096
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Nameethyl 4-(4-fluorophenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)N=C(c1ccc(F)cc1)CC(c1ccccc1O)N2
InChIInChI=1S/C23H26FN3O3/c1-2-30-22(29)27-13-11-23(12-14-27)25-19(16-7-9-17(24)10-8-16)15-20(26-23)18-5-3-4-6-21(18)28/h3-10,20,26,28H,2,11-15H2,1H3
InChIKeyXOPPSXGXKCTKEZ-UHFFFAOYSA-N
XLogP4.00
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze ethyl 4-(4-fluorophenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate (CID 46246096) is ethyl 4-(4-fluorophenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate is CCOC(=O)N1CCC2(CC1)N=C(c1ccc(F)cc1)CC(c1ccccc1O)N2.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The InChIKey is XOPPSXGXKCTKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-2-30-22(29)27-13-11-23(12-14-27)25-19(16-7-9-17(24)10-8-16)15-20(26-23)18-5-3-4-6-21(18)28/h3-10,20,26,28H,2,11-15H2,1H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
ethyl 4-(4-fluorophenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate is sourced from PubChem (CID 46246096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).