2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5S)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone

C27H36FNO — CID 157063034

IUPAC2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5S)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone
SMILESO=C(C[C@@H]1CN2CCC1CC2)C12CC3C[C@](CCF)(C1)C[C@@](c1ccccc1)(C3)C2
InChIInChI=1S/C27H36FNO/c28-9-8-25-13-20-14-26(17-25,23-4-2-1-3-5-23)19-27(15-20,18-25)24(30)12-22-16-29-10-6-21(22)7-11-29/h1-5,20-22H,6-19H2/t20?,22-,25+,26+,27?/m1/s1
InChIKeyFQFOWZLYLVPWLL-HFHHYNHSSA-N
MW409.59 g/mol
LogP5.56
Rot. Bonds6

About 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5S)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone

2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5S)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone (PubChem CID 157063034) has the molecular formula C27H36FNO and a molecular weight of 409.59 g/mol. Its IUPAC name is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5S)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone.

Molecular Properties

Compound Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5S)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone
PubChem CID157063034
Molecular FormulaC27H36FNO
Molecular Weight409.59 g/mol
Exact Mass409.28
IUPAC Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5S)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone
SMILESO=C(C[C@@H]1CN2CCC1CC2)C12CC3C[C@](CCF)(C1)C[C@@](c1ccccc1)(C3)C2
InChIInChI=1S/C27H36FNO/c28-9-8-25-13-20-14-26(17-25,23-4-2-1-3-5-23)19-27(15-20,18-25)24(30)12-22-16-29-10-6-21(22)7-11-29/h1-5,20-22H,6-19H2/t20?,22-,25+,26+,27?/m1/s1
InChIKeyFQFOWZLYLVPWLL-HFHHYNHSSA-N
XLogP5.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.59
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5S)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone?
The IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5S)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone (CID 157063034) is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5S)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone.
What is the SMILES notation for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5S)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone?
The canonical SMILES for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5S)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone is O=C(C[C@@H]1CN2CCC1CC2)C12CC3C[C@](CCF)(C1)C[C@@](c1ccccc1)(C3)C2.
What is the InChIKey of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5S)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone?
The InChIKey is FQFOWZLYLVPWLL-HFHHYNHSSA-N. The full InChI is InChI=1S/C27H36FNO/c28-9-8-25-13-20-14-26(17-25,23-4-2-1-3-5-23)19-27(15-20,18-25)24(30)12-22-16-29-10-6-21(22)7-11-29/h1-5,20-22H,6-19H2/t20?,22-,25+,26+,27?/m1/s1.
What are the key properties of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5S)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone?
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5S)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone has a molecular weight of 409.59 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5S)-3-(2-fluoroethyl)-5-phenyl-1-adamantyl]ethanone is sourced from PubChem (CID 157063034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).