2-[9-benzyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol

C27H28FN3O — CID 22426929

IUPAC2-[9-benzyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
SMILESOc1ccccc1C1CC(c2ccc(F)cc2)=NC2(CCN(Cc3ccccc3)CC2)N1
InChIInChI=1S/C27H28FN3O/c28-22-12-10-21(11-13-22)24-18-25(23-8-4-5-9-26(23)32)30-27(29-24)14-16-31(17-15-27)19-20-6-2-1-3-7-20/h1-13,25,30,32H,14-19H2
InChIKeyAORGQCQAKHXIQC-UHFFFAOYSA-N
MW429.54 g/mol
LogP5.05
Rot. Bonds4

About 2-[9-benzyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol

2-[9-benzyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol (PubChem CID 22426929) has the molecular formula C27H28FN3O and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-[9-benzyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol.

Molecular Properties

Compound Name2-[9-benzyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
PubChem CID22426929
Molecular FormulaC27H28FN3O
Molecular Weight429.54 g/mol
Exact Mass429.22
IUPAC Name2-[9-benzyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
SMILESOc1ccccc1C1CC(c2ccc(F)cc2)=NC2(CCN(Cc3ccccc3)CC2)N1
InChIInChI=1S/C27H28FN3O/c28-22-12-10-21(11-13-22)24-18-25(23-8-4-5-9-26(23)32)30-27(29-24)14-16-31(17-15-27)19-20-6-2-1-3-7-20/h1-13,25,30,32H,14-19H2
InChIKeyAORGQCQAKHXIQC-UHFFFAOYSA-N
XLogP5.05
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The IUPAC name of 2-[9-benzyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol (CID 22426929) is 2-[9-benzyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol.
What is the SMILES notation for 2-[9-benzyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The canonical SMILES for 2-[9-benzyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol is Oc1ccccc1C1CC(c2ccc(F)cc2)=NC2(CCN(Cc3ccccc3)CC2)N1.
What is the InChIKey of 2-[9-benzyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The InChIKey is AORGQCQAKHXIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O/c28-22-12-10-21(11-13-22)24-18-25(23-8-4-5-9-26(23)32)30-27(29-24)14-16-31(17-15-27)19-20-6-2-1-3-7-20/h1-13,25,30,32H,14-19H2.
What are the key properties of 2-[9-benzyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
2-[9-benzyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol has a molecular weight of 429.54 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-benzyl-4-(4-fluorophenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol is sourced from PubChem (CID 22426929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).