3-(3-amino-4-hydroxyphenyl)-2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one

C20H21FN2O2 — CID 84612567

IUPAC3-(3-amino-4-hydroxyphenyl)-2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one
SMILESNc1cc(C2C3CCC(CC3=O)N2Cc2ccc(F)cc2)ccc1O
InChIInChI=1S/C20H21FN2O2/c21-14-4-1-12(2-5-14)11-23-15-6-7-16(19(25)10-15)20(23)13-3-8-18(24)17(22)9-13/h1-5,8-9,15-16,20,24H,6-7,10-11,22H2
InChIKeyPDANEUOMWDVKOP-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.41
Rot. Bonds3

About 3-(3-amino-4-hydroxyphenyl)-2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one

3-(3-amino-4-hydroxyphenyl)-2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one (PubChem CID 84612567) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-(3-amino-4-hydroxyphenyl)-2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one.

Molecular Properties

Compound Name3-(3-amino-4-hydroxyphenyl)-2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one
PubChem CID84612567
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name3-(3-amino-4-hydroxyphenyl)-2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one
SMILESNc1cc(C2C3CCC(CC3=O)N2Cc2ccc(F)cc2)ccc1O
InChIInChI=1S/C20H21FN2O2/c21-14-4-1-12(2-5-14)11-23-15-6-7-16(19(25)10-15)20(23)13-3-8-18(24)17(22)9-13/h1-5,8-9,15-16,20,24H,6-7,10-11,22H2
InChIKeyPDANEUOMWDVKOP-UHFFFAOYSA-N
XLogP3.41
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-hydroxyphenyl)-2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one?
The IUPAC name of 3-(3-amino-4-hydroxyphenyl)-2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one (CID 84612567) is 3-(3-amino-4-hydroxyphenyl)-2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one.
What is the SMILES notation for 3-(3-amino-4-hydroxyphenyl)-2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one?
The canonical SMILES for 3-(3-amino-4-hydroxyphenyl)-2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one is Nc1cc(C2C3CCC(CC3=O)N2Cc2ccc(F)cc2)ccc1O.
What is the InChIKey of 3-(3-amino-4-hydroxyphenyl)-2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one?
The InChIKey is PDANEUOMWDVKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2/c21-14-4-1-12(2-5-14)11-23-15-6-7-16(19(25)10-15)20(23)13-3-8-18(24)17(22)9-13/h1-5,8-9,15-16,20,24H,6-7,10-11,22H2.
What are the key properties of 3-(3-amino-4-hydroxyphenyl)-2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one?
3-(3-amino-4-hydroxyphenyl)-2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one has a molecular weight of 340.40 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-hydroxyphenyl)-2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one is sourced from PubChem (CID 84612567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).