ethyl 4-(4-fluorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate

C24H28FN3O4 — CID 53197732

IUPACethyl 4-(4-fluorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)N=C(c1ccc(F)cc1)CC(c1cccc(OC)c1O)N2
InChIInChI=1S/C24H28FN3O4/c1-3-32-23(30)28-13-11-24(12-14-28)26-19(16-7-9-17(25)10-8-16)15-20(27-24)18-5-4-6-21(31-2)22(18)29/h4-10,20,27,29H,3,11-15H2,1-2H3
InChIKeyGFSCHOHYTHORSQ-UHFFFAOYSA-N
MW441.50 g/mol
LogP4.01
Rot. Bonds4

About ethyl 4-(4-fluorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate

ethyl 4-(4-fluorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate (PubChem CID 53197732) has the molecular formula C24H28FN3O4 and a molecular weight of 441.50 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
PubChem CID53197732
Molecular FormulaC24H28FN3O4
Molecular Weight441.50 g/mol
Exact Mass441.21
IUPAC Nameethyl 4-(4-fluorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)N=C(c1ccc(F)cc1)CC(c1cccc(OC)c1O)N2
InChIInChI=1S/C24H28FN3O4/c1-3-32-23(30)28-13-11-24(12-14-28)26-19(16-7-9-17(25)10-8-16)15-20(27-24)18-5-4-6-21(31-2)22(18)29/h4-10,20,27,29H,3,11-15H2,1-2H3
InChIKeyGFSCHOHYTHORSQ-UHFFFAOYSA-N
XLogP4.01
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate (CID 53197732) is ethyl 4-(4-fluorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate is CCOC(=O)N1CCC2(CC1)N=C(c1ccc(F)cc1)CC(c1cccc(OC)c1O)N2.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The InChIKey is GFSCHOHYTHORSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O4/c1-3-32-23(30)28-13-11-24(12-14-28)26-19(16-7-9-17(25)10-8-16)15-20(27-24)18-5-4-6-21(31-2)22(18)29/h4-10,20,27,29H,3,11-15H2,1-2H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
ethyl 4-(4-fluorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate has a molecular weight of 441.50 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate is sourced from PubChem (CID 53197732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).