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

C20H27F2N3 — CID 72864562

IUPAC(2R,3R,6R)-3-(2,3-difluorophenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESFc1cccc([C@@H]2CN(C3CCNCC3)[C@@H]3C4CCN(CC4)[C@@H]32)c1F
InChIInChI=1S/C20H27F2N3/c21-17-3-1-2-15(18(17)22)16-12-25(14-4-8-23-9-5-14)19-13-6-10-24(11-7-13)20(16)19/h1-3,13-14,16,19-20,23H,4-12H2/t16-,19+,20+/m0/s1
InChIKeyJLZJKQGDQWXLLI-PWIZWCRZSA-N
MW347.45 g/mol
LogP2.58
Rot. Bonds2

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

(2R,3R,6R)-3-(2,3-difluorophenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 72864562) has the molecular formula C20H27F2N3 and a molecular weight of 347.45 g/mol. Its IUPAC name is (2R,3R,6R)-3-(2,3-difluorophenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2R,3R,6R)-3-(2,3-difluorophenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID72864562
Molecular FormulaC20H27F2N3
Molecular Weight347.45 g/mol
Exact Mass347.22
IUPAC Name(2R,3R,6R)-3-(2,3-difluorophenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESFc1cccc([C@@H]2CN(C3CCNCC3)[C@@H]3C4CCN(CC4)[C@@H]32)c1F
InChIInChI=1S/C20H27F2N3/c21-17-3-1-2-15(18(17)22)16-12-25(14-4-8-23-9-5-14)19-13-6-10-24(11-7-13)20(16)19/h1-3,13-14,16,19-20,23H,4-12H2/t16-,19+,20+/m0/s1
InChIKeyJLZJKQGDQWXLLI-PWIZWCRZSA-N
XLogP2.58
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 52.58
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-(2,3-difluorophenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2R,3R,6R)-3-(2,3-difluorophenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 72864562) is (2R,3R,6R)-3-(2,3-difluorophenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2R,3R,6R)-3-(2,3-difluorophenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2R,3R,6R)-3-(2,3-difluorophenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane is Fc1cccc([C@@H]2CN(C3CCNCC3)[C@@H]3C4CCN(CC4)[C@@H]32)c1F.
What is the InChIKey of (2R,3R,6R)-3-(2,3-difluorophenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is JLZJKQGDQWXLLI-PWIZWCRZSA-N. The full InChI is InChI=1S/C20H27F2N3/c21-17-3-1-2-15(18(17)22)16-12-25(14-4-8-23-9-5-14)19-13-6-10-24(11-7-13)20(16)19/h1-3,13-14,16,19-20,23H,4-12H2/t16-,19+,20+/m0/s1.
What are the key properties of (2R,3R,6R)-3-(2,3-difluorophenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2R,3R,6R)-3-(2,3-difluorophenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 347.45 g/mol, XLogP of 2.58, 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-(2,3-difluorophenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 72864562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).