(2R,3R,6R)-3-(4-fluorophenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane

C20H28FN3 — CID 72885168

IUPAC(2R,3R,6R)-3-(4-fluorophenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESFc1ccc([C@@H]2CN(C3CCNCC3)[C@@H]3C4CCN(CC4)[C@@H]32)cc1
InChIInChI=1S/C20H28FN3/c21-16-3-1-14(2-4-16)18-13-24(17-5-9-22-10-6-17)19-15-7-11-23(12-8-15)20(18)19/h1-4,15,17-20,22H,5-13H2/t18-,19+,20+/m0/s1
InChIKeyPHTJMGJEMSLQDQ-XUVXKRRUSA-N
MW329.46 g/mol
LogP2.44
Rot. Bonds2

About (2R,3R,6R)-3-(4-fluorophenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane

(2R,3R,6R)-3-(4-fluorophenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 72885168) has the molecular formula C20H28FN3 and a molecular weight of 329.46 g/mol. Its IUPAC name is (2R,3R,6R)-3-(4-fluorophenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2R,3R,6R)-3-(4-fluorophenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID72885168
Molecular FormulaC20H28FN3
Molecular Weight329.46 g/mol
Exact Mass329.23
IUPAC Name(2R,3R,6R)-3-(4-fluorophenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESFc1ccc([C@@H]2CN(C3CCNCC3)[C@@H]3C4CCN(CC4)[C@@H]32)cc1
InChIInChI=1S/C20H28FN3/c21-16-3-1-14(2-4-16)18-13-24(17-5-9-22-10-6-17)19-15-7-11-23(12-8-15)20(18)19/h1-4,15,17-20,22H,5-13H2/t18-,19+,20+/m0/s1
InChIKeyPHTJMGJEMSLQDQ-XUVXKRRUSA-N
XLogP2.44
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R)-3-(4-fluorophenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2R,3R,6R)-3-(4-fluorophenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 72885168) is (2R,3R,6R)-3-(4-fluorophenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2R,3R,6R)-3-(4-fluorophenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2R,3R,6R)-3-(4-fluorophenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane is Fc1ccc([C@@H]2CN(C3CCNCC3)[C@@H]3C4CCN(CC4)[C@@H]32)cc1.
What is the InChIKey of (2R,3R,6R)-3-(4-fluorophenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is PHTJMGJEMSLQDQ-XUVXKRRUSA-N. The full InChI is InChI=1S/C20H28FN3/c21-16-3-1-14(2-4-16)18-13-24(17-5-9-22-10-6-17)19-15-7-11-23(12-8-15)20(18)19/h1-4,15,17-20,22H,5-13H2/t18-,19+,20+/m0/s1.
What are the key properties of (2R,3R,6R)-3-(4-fluorophenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2R,3R,6R)-3-(4-fluorophenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 329.46 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-3-(4-fluorophenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 72885168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).