(2R,6R,8S,9R)-11-benzyl-9-fluoro-1,4,4-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane

C17H22FNO3 — CID 70311634

IUPAC(2R,6R,8S,9R)-11-benzyl-9-fluoro-1,4,4-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
SMILESCC1(C)O[C@H]2O[C@@H]3[C@H](F)CN(Cc4ccccc4)C3(C)[C@H]2O1
InChIInChI=1S/C17H22FNO3/c1-16(2)21-14-15(22-16)20-13-12(18)10-19(17(13,14)3)9-11-7-5-4-6-8-11/h4-8,12-15H,9-10H2,1-3H3/t12-,13-,14+,15-,17?/m1/s1
InChIKeyOZUUNGNXINUEDQ-LKQHZGNASA-N
MW307.36 g/mol
LogP2.48
Rot. Bonds2

About (2R,6R,8S,9R)-11-benzyl-9-fluoro-1,4,4-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane

(2R,6R,8S,9R)-11-benzyl-9-fluoro-1,4,4-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane (PubChem CID 70311634) has the molecular formula C17H22FNO3 and a molecular weight of 307.36 g/mol. Its IUPAC name is (2R,6R,8S,9R)-11-benzyl-9-fluoro-1,4,4-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane.

Molecular Properties

Compound Name(2R,6R,8S,9R)-11-benzyl-9-fluoro-1,4,4-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
PubChem CID70311634
Molecular FormulaC17H22FNO3
Molecular Weight307.36 g/mol
Exact Mass307.16
IUPAC Name(2R,6R,8S,9R)-11-benzyl-9-fluoro-1,4,4-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
SMILESCC1(C)O[C@H]2O[C@@H]3[C@H](F)CN(Cc4ccccc4)C3(C)[C@H]2O1
InChIInChI=1S/C17H22FNO3/c1-16(2)21-14-15(22-16)20-13-12(18)10-19(17(13,14)3)9-11-7-5-4-6-8-11/h4-8,12-15H,9-10H2,1-3H3/t12-,13-,14+,15-,17?/m1/s1
InChIKeyOZUUNGNXINUEDQ-LKQHZGNASA-N
XLogP2.48
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,6R,8S,9R)-11-benzyl-9-fluoro-1,4,4-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6R,8S,9R)-11-benzyl-9-fluoro-1,4,4-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane?
The IUPAC name of (2R,6R,8S,9R)-11-benzyl-9-fluoro-1,4,4-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane (CID 70311634) is (2R,6R,8S,9R)-11-benzyl-9-fluoro-1,4,4-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane.
What is the SMILES notation for (2R,6R,8S,9R)-11-benzyl-9-fluoro-1,4,4-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane?
The canonical SMILES for (2R,6R,8S,9R)-11-benzyl-9-fluoro-1,4,4-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane is CC1(C)O[C@H]2O[C@@H]3[C@H](F)CN(Cc4ccccc4)C3(C)[C@H]2O1.
What is the InChIKey of (2R,6R,8S,9R)-11-benzyl-9-fluoro-1,4,4-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane?
The InChIKey is OZUUNGNXINUEDQ-LKQHZGNASA-N. The full InChI is InChI=1S/C17H22FNO3/c1-16(2)21-14-15(22-16)20-13-12(18)10-19(17(13,14)3)9-11-7-5-4-6-8-11/h4-8,12-15H,9-10H2,1-3H3/t12-,13-,14+,15-,17?/m1/s1.
What are the key properties of (2R,6R,8S,9R)-11-benzyl-9-fluoro-1,4,4-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane?
(2R,6R,8S,9R)-11-benzyl-9-fluoro-1,4,4-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane has a molecular weight of 307.36 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,8S,9R)-11-benzyl-9-fluoro-1,4,4-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane is sourced from PubChem (CID 70311634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).