(1S,2R,5S,8R)-5-fluoro-8-(4-methoxyphenyl)-9-oxa-7-azatricyclo[5.3.0.02,5]decan-6-one

C15H16FNO3 — CID 118414455

IUPAC(1S,2R,5S,8R)-5-fluoro-8-(4-methoxyphenyl)-9-oxa-7-azatricyclo[5.3.0.02,5]decan-6-one
SMILESCOc1ccc([C@H]2OC[C@@H]3[C@H]4CC[C@@]4(F)C(=O)N23)cc1
InChIInChI=1S/C15H16FNO3/c1-19-10-4-2-9(3-5-10)13-17-12(8-20-13)11-6-7-15(11,16)14(17)18/h2-5,11-13H,6-8H2,1H3/t11-,12-,13-,15+/m1/s1
InChIKeyMYBPHVYUIPZOAA-BHPKHCPMSA-N
MW277.30 g/mol
LogP2.05
Rot. Bonds2

About (1S,2R,5S,8R)-5-fluoro-8-(4-methoxyphenyl)-9-oxa-7-azatricyclo[5.3.0.02,5]decan-6-one

(1S,2R,5S,8R)-5-fluoro-8-(4-methoxyphenyl)-9-oxa-7-azatricyclo[5.3.0.02,5]decan-6-one (PubChem CID 118414455) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is (1S,2R,5S,8R)-5-fluoro-8-(4-methoxyphenyl)-9-oxa-7-azatricyclo[5.3.0.02,5]decan-6-one.

Molecular Properties

Compound Name(1S,2R,5S,8R)-5-fluoro-8-(4-methoxyphenyl)-9-oxa-7-azatricyclo[5.3.0.02,5]decan-6-one
PubChem CID118414455
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Name(1S,2R,5S,8R)-5-fluoro-8-(4-methoxyphenyl)-9-oxa-7-azatricyclo[5.3.0.02,5]decan-6-one
SMILESCOc1ccc([C@H]2OC[C@@H]3[C@H]4CC[C@@]4(F)C(=O)N23)cc1
InChIInChI=1S/C15H16FNO3/c1-19-10-4-2-9(3-5-10)13-17-12(8-20-13)11-6-7-15(11,16)14(17)18/h2-5,11-13H,6-8H2,1H3/t11-,12-,13-,15+/m1/s1
InChIKeyMYBPHVYUIPZOAA-BHPKHCPMSA-N
XLogP2.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,8R)-5-fluoro-8-(4-methoxyphenyl)-9-oxa-7-azatricyclo[5.3.0.02,5]decan-6-one?
The IUPAC name of (1S,2R,5S,8R)-5-fluoro-8-(4-methoxyphenyl)-9-oxa-7-azatricyclo[5.3.0.02,5]decan-6-one (CID 118414455) is (1S,2R,5S,8R)-5-fluoro-8-(4-methoxyphenyl)-9-oxa-7-azatricyclo[5.3.0.02,5]decan-6-one.
What is the SMILES notation for (1S,2R,5S,8R)-5-fluoro-8-(4-methoxyphenyl)-9-oxa-7-azatricyclo[5.3.0.02,5]decan-6-one?
The canonical SMILES for (1S,2R,5S,8R)-5-fluoro-8-(4-methoxyphenyl)-9-oxa-7-azatricyclo[5.3.0.02,5]decan-6-one is COc1ccc([C@H]2OC[C@@H]3[C@H]4CC[C@@]4(F)C(=O)N23)cc1.
What is the InChIKey of (1S,2R,5S,8R)-5-fluoro-8-(4-methoxyphenyl)-9-oxa-7-azatricyclo[5.3.0.02,5]decan-6-one?
The InChIKey is MYBPHVYUIPZOAA-BHPKHCPMSA-N. The full InChI is InChI=1S/C15H16FNO3/c1-19-10-4-2-9(3-5-10)13-17-12(8-20-13)11-6-7-15(11,16)14(17)18/h2-5,11-13H,6-8H2,1H3/t11-,12-,13-,15+/m1/s1.
What are the key properties of (1S,2R,5S,8R)-5-fluoro-8-(4-methoxyphenyl)-9-oxa-7-azatricyclo[5.3.0.02,5]decan-6-one?
(1S,2R,5S,8R)-5-fluoro-8-(4-methoxyphenyl)-9-oxa-7-azatricyclo[5.3.0.02,5]decan-6-one has a molecular weight of 277.30 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,8R)-5-fluoro-8-(4-methoxyphenyl)-9-oxa-7-azatricyclo[5.3.0.02,5]decan-6-one is sourced from PubChem (CID 118414455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).