(1S,2R,4S,7R)-4-fluoro-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one

C13H12FNO2 — CID 118414484

IUPAC(1S,2R,4S,7R)-4-fluoro-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
SMILESO=C1N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]2C[C@@]12F
InChIInChI=1S/C13H12FNO2/c14-13-6-9(13)10-7-17-11(15(10)12(13)16)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-,10-,11-,13+/m1/s1
InChIKeyCNKFYAVOVYBJIY-UZWSLXQKSA-N
MW233.24 g/mol
LogP1.65
Rot. Bonds1

About (1S,2R,4S,7R)-4-fluoro-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one

(1S,2R,4S,7R)-4-fluoro-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (PubChem CID 118414484) has the molecular formula C13H12FNO2 and a molecular weight of 233.24 g/mol. Its IUPAC name is (1S,2R,4S,7R)-4-fluoro-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.

Molecular Properties

Compound Name(1S,2R,4S,7R)-4-fluoro-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
PubChem CID118414484
Molecular FormulaC13H12FNO2
Molecular Weight233.24 g/mol
Exact Mass233.09
IUPAC Name(1S,2R,4S,7R)-4-fluoro-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
SMILESO=C1N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]2C[C@@]12F
InChIInChI=1S/C13H12FNO2/c14-13-6-9(13)10-7-17-11(15(10)12(13)16)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-,10-,11-,13+/m1/s1
InChIKeyCNKFYAVOVYBJIY-UZWSLXQKSA-N
XLogP1.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,7R)-4-fluoro-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The IUPAC name of (1S,2R,4S,7R)-4-fluoro-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (CID 118414484) is (1S,2R,4S,7R)-4-fluoro-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.
What is the SMILES notation for (1S,2R,4S,7R)-4-fluoro-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The canonical SMILES for (1S,2R,4S,7R)-4-fluoro-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one is O=C1N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]2C[C@@]12F.
What is the InChIKey of (1S,2R,4S,7R)-4-fluoro-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The InChIKey is CNKFYAVOVYBJIY-UZWSLXQKSA-N. The full InChI is InChI=1S/C13H12FNO2/c14-13-6-9(13)10-7-17-11(15(10)12(13)16)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-,10-,11-,13+/m1/s1.
What are the key properties of (1S,2R,4S,7R)-4-fluoro-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
(1S,2R,4S,7R)-4-fluoro-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one has a molecular weight of 233.24 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,7R)-4-fluoro-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one is sourced from PubChem (CID 118414484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).