2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol

C23H28FN3O2 — CID 53197730

IUPAC2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol
SMILESCCN1CCC2(CC1)N=C(c1ccc(F)cc1)CC(c1cccc(OC)c1O)N2
InChIInChI=1S/C23H28FN3O2/c1-3-27-13-11-23(12-14-27)25-19(16-7-9-17(24)10-8-16)15-20(26-23)18-5-4-6-21(29-2)22(18)28/h4-10,20,26,28H,3,11-15H2,1-2H3
InChIKeyYQVMSZNIOUBAPJ-UHFFFAOYSA-N
MW397.49 g/mol
LogP3.88
Rot. Bonds4

About 2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol

2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol (PubChem CID 53197730) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is 2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol
PubChem CID53197730
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol
SMILESCCN1CCC2(CC1)N=C(c1ccc(F)cc1)CC(c1cccc(OC)c1O)N2
InChIInChI=1S/C23H28FN3O2/c1-3-27-13-11-23(12-14-27)25-19(16-7-9-17(24)10-8-16)15-20(26-23)18-5-4-6-21(29-2)22(18)28/h4-10,20,26,28H,3,11-15H2,1-2H3
InChIKeyYQVMSZNIOUBAPJ-UHFFFAOYSA-N
XLogP3.88
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol?
The IUPAC name of 2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol (CID 53197730) is 2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol.
What is the SMILES notation for 2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol?
The canonical SMILES for 2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol is CCN1CCC2(CC1)N=C(c1ccc(F)cc1)CC(c1cccc(OC)c1O)N2.
What is the InChIKey of 2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol?
The InChIKey is YQVMSZNIOUBAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-3-27-13-11-23(12-14-27)25-19(16-7-9-17(24)10-8-16)15-20(26-23)18-5-4-6-21(29-2)22(18)28/h4-10,20,26,28H,3,11-15H2,1-2H3.
What are the key properties of 2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol?
2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol has a molecular weight of 397.49 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-ethyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol is sourced from PubChem (CID 53197730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).