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

C22H26FN3O2 — CID 53197729

IUPAC2-[4-(4-fluorophenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol
SMILESCOc1cccc(C2CC(c3ccc(F)cc3)=NC3(CCN(C)CC3)N2)c1O
InChIInChI=1S/C22H26FN3O2/c1-26-12-10-22(11-13-26)24-18(15-6-8-16(23)9-7-15)14-19(25-22)17-4-3-5-20(28-2)21(17)27/h3-9,19,25,27H,10-14H2,1-2H3
InChIKeyMOZWLZHPRQHTON-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.49
Rot. Bonds3

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

2-[4-(4-fluorophenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol (PubChem CID 53197729) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol
PubChem CID53197729
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name2-[4-(4-fluorophenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol
SMILESCOc1cccc(C2CC(c3ccc(F)cc3)=NC3(CCN(C)CC3)N2)c1O
InChIInChI=1S/C22H26FN3O2/c1-26-12-10-22(11-13-26)24-18(15-6-8-16(23)9-7-15)14-19(25-22)17-4-3-5-20(28-2)21(17)27/h3-9,19,25,27H,10-14H2,1-2H3
InChIKeyMOZWLZHPRQHTON-UHFFFAOYSA-N
XLogP3.49
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.49
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-[4-(4-fluorophenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol?
The IUPAC name of 2-[4-(4-fluorophenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol (CID 53197729) is 2-[4-(4-fluorophenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol?
The canonical SMILES for 2-[4-(4-fluorophenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol is COc1cccc(C2CC(c3ccc(F)cc3)=NC3(CCN(C)CC3)N2)c1O.
What is the InChIKey of 2-[4-(4-fluorophenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol?
The InChIKey is MOZWLZHPRQHTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-26-12-10-22(11-13-26)24-18(15-6-8-16(23)9-7-15)14-19(25-22)17-4-3-5-20(28-2)21(17)27/h3-9,19,25,27H,10-14H2,1-2H3.
What are the key properties of 2-[4-(4-fluorophenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol?
2-[4-(4-fluorophenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol has a molecular weight of 383.47 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol is sourced from PubChem (CID 53197729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).