1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-[3-(4-fluorophenoxy)phenyl]propan-1-one

C22H22FNO2 — CID 90627194

IUPAC1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-[3-(4-fluorophenoxy)phenyl]propan-1-one
SMILESO=C(CCc1cccc(Oc2ccc(F)cc2)c1)N1C2C=CCC1CC2
InChIInChI=1S/C22H22FNO2/c23-17-8-12-20(13-9-17)26-21-6-1-3-16(15-21)7-14-22(25)24-18-4-2-5-19(24)11-10-18/h1-4,6,8-9,12-13,15,18-19H,5,7,10-11,14H2
InChIKeyVGERYULDRQVASK-UHFFFAOYSA-N
MW351.42 g/mol
LogP4.87
Rot. Bonds5

About 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-[3-(4-fluorophenoxy)phenyl]propan-1-one

1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-[3-(4-fluorophenoxy)phenyl]propan-1-one (PubChem CID 90627194) has the molecular formula C22H22FNO2 and a molecular weight of 351.42 g/mol. Its IUPAC name is 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-[3-(4-fluorophenoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-[3-(4-fluorophenoxy)phenyl]propan-1-one
PubChem CID90627194
Molecular FormulaC22H22FNO2
Molecular Weight351.42 g/mol
Exact Mass351.16
IUPAC Name1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-[3-(4-fluorophenoxy)phenyl]propan-1-one
SMILESO=C(CCc1cccc(Oc2ccc(F)cc2)c1)N1C2C=CCC1CC2
InChIInChI=1S/C22H22FNO2/c23-17-8-12-20(13-9-17)26-21-6-1-3-16(15-21)7-14-22(25)24-18-4-2-5-19(24)11-10-18/h1-4,6,8-9,12-13,15,18-19H,5,7,10-11,14H2
InChIKeyVGERYULDRQVASK-UHFFFAOYSA-N
XLogP4.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-[3-(4-fluorophenoxy)phenyl]propan-1-one?
The IUPAC name of 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-[3-(4-fluorophenoxy)phenyl]propan-1-one (CID 90627194) is 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-[3-(4-fluorophenoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-[3-(4-fluorophenoxy)phenyl]propan-1-one?
The canonical SMILES for 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-[3-(4-fluorophenoxy)phenyl]propan-1-one is O=C(CCc1cccc(Oc2ccc(F)cc2)c1)N1C2C=CCC1CC2.
What is the InChIKey of 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-[3-(4-fluorophenoxy)phenyl]propan-1-one?
The InChIKey is VGERYULDRQVASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO2/c23-17-8-12-20(13-9-17)26-21-6-1-3-16(15-21)7-14-22(25)24-18-4-2-5-19(24)11-10-18/h1-4,6,8-9,12-13,15,18-19H,5,7,10-11,14H2.
What are the key properties of 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-[3-(4-fluorophenoxy)phenyl]propan-1-one?
1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-[3-(4-fluorophenoxy)phenyl]propan-1-one has a molecular weight of 351.42 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-[3-(4-fluorophenoxy)phenyl]propan-1-one is sourced from PubChem (CID 90627194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).