3-[1,2-bis(4-fluorophenyl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane

C22H23F2NO — CID 70125504

IUPAC3-[1,2-bis(4-fluorophenyl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane
SMILESFc1ccc(CC(c2ccc(F)cc2)N2CC3CC4CCC3(C2)O4)cc1
InChIInChI=1S/C22H23F2NO/c23-18-5-1-15(2-6-18)11-21(16-3-7-19(24)8-4-16)25-13-17-12-20-9-10-22(17,14-25)26-20/h1-8,17,20-21H,9-14H2
InChIKeyBUOKMBVSFOQUKG-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.50
Rot. Bonds4

About 3-[1,2-bis(4-fluorophenyl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane

3-[1,2-bis(4-fluorophenyl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane (PubChem CID 70125504) has the molecular formula C22H23F2NO and a molecular weight of 355.43 g/mol. Its IUPAC name is 3-[1,2-bis(4-fluorophenyl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane.

Molecular Properties

Compound Name3-[1,2-bis(4-fluorophenyl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane
PubChem CID70125504
Molecular FormulaC22H23F2NO
Molecular Weight355.43 g/mol
Exact Mass355.17
IUPAC Name3-[1,2-bis(4-fluorophenyl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane
SMILESFc1ccc(CC(c2ccc(F)cc2)N2CC3CC4CCC3(C2)O4)cc1
InChIInChI=1S/C22H23F2NO/c23-18-5-1-15(2-6-18)11-21(16-3-7-19(24)8-4-16)25-13-17-12-20-9-10-22(17,14-25)26-20/h1-8,17,20-21H,9-14H2
InChIKeyBUOKMBVSFOQUKG-UHFFFAOYSA-N
XLogP4.50
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1,2-bis(4-fluorophenyl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane?
The IUPAC name of 3-[1,2-bis(4-fluorophenyl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane (CID 70125504) is 3-[1,2-bis(4-fluorophenyl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane.
What is the SMILES notation for 3-[1,2-bis(4-fluorophenyl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane?
The canonical SMILES for 3-[1,2-bis(4-fluorophenyl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane is Fc1ccc(CC(c2ccc(F)cc2)N2CC3CC4CCC3(C2)O4)cc1.
What is the InChIKey of 3-[1,2-bis(4-fluorophenyl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane?
The InChIKey is BUOKMBVSFOQUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO/c23-18-5-1-15(2-6-18)11-21(16-3-7-19(24)8-4-16)25-13-17-12-20-9-10-22(17,14-25)26-20/h1-8,17,20-21H,9-14H2.
What are the key properties of 3-[1,2-bis(4-fluorophenyl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane?
3-[1,2-bis(4-fluorophenyl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane has a molecular weight of 355.43 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,2-bis(4-fluorophenyl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane is sourced from PubChem (CID 70125504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).