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

C16H20F2N2 — CID 56888428

IUPAC(2R,3R,6R)-3-(3,5-difluorophenyl)-5-methyl-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCN1C[C@@H](c2cc(F)cc(F)c2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C16H20F2N2/c1-19-9-14(11-6-12(17)8-13(18)7-11)16-15(19)10-2-4-20(16)5-3-10/h6-8,10,14-16H,2-5,9H2,1H3/t14-,15+,16+/m0/s1
InChIKeyOEBWKUQISSNVES-ARFHVFGLSA-N
MW278.35 g/mol
LogP2.46
Rot. Bonds1

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

(2R,3R,6R)-3-(3,5-difluorophenyl)-5-methyl-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 56888428) has the molecular formula C16H20F2N2 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2R,3R,6R)-3-(3,5-difluorophenyl)-5-methyl-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2R,3R,6R)-3-(3,5-difluorophenyl)-5-methyl-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID56888428
Molecular FormulaC16H20F2N2
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2R,3R,6R)-3-(3,5-difluorophenyl)-5-methyl-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCN1C[C@@H](c2cc(F)cc(F)c2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C16H20F2N2/c1-19-9-14(11-6-12(17)8-13(18)7-11)16-15(19)10-2-4-20(16)5-3-10/h6-8,10,14-16H,2-5,9H2,1H3/t14-,15+,16+/m0/s1
InChIKeyOEBWKUQISSNVES-ARFHVFGLSA-N
XLogP2.46
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R)-3-(3,5-difluorophenyl)-5-methyl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2R,3R,6R)-3-(3,5-difluorophenyl)-5-methyl-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 56888428) is (2R,3R,6R)-3-(3,5-difluorophenyl)-5-methyl-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2R,3R,6R)-3-(3,5-difluorophenyl)-5-methyl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2R,3R,6R)-3-(3,5-difluorophenyl)-5-methyl-1,5-diazatricyclo[5.2.2.02,6]undecane is CN1C[C@@H](c2cc(F)cc(F)c2)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of (2R,3R,6R)-3-(3,5-difluorophenyl)-5-methyl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is OEBWKUQISSNVES-ARFHVFGLSA-N. The full InChI is InChI=1S/C16H20F2N2/c1-19-9-14(11-6-12(17)8-13(18)7-11)16-15(19)10-2-4-20(16)5-3-10/h6-8,10,14-16H,2-5,9H2,1H3/t14-,15+,16+/m0/s1.
What are the key properties of (2R,3R,6R)-3-(3,5-difluorophenyl)-5-methyl-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2R,3R,6R)-3-(3,5-difluorophenyl)-5-methyl-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 278.35 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-3-(3,5-difluorophenyl)-5-methyl-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 56888428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).