(1S,2S,3S,4R,7R)-3-fluoro-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one

C14H14FNO3 — CID 118414272

IUPAC(1S,2S,3S,4R,7R)-3-fluoro-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
SMILESCOc1ccc([C@H]2OC[C@@H]3[C@H]4[C@H](F)[C@H]4C(=O)N23)cc1
InChIInChI=1S/C14H14FNO3/c1-18-8-4-2-7(3-5-8)14-16-9(6-19-14)10-11(12(10)15)13(16)17/h2-5,9-12,14H,6H2,1H3/t9-,10-,11+,12+,14-/m1/s1
InChIKeyIDFLYRMFJFWPAE-VXUPGSCNSA-N
MW263.27 g/mol
LogP1.52
Rot. Bonds2

About (1S,2S,3S,4R,7R)-3-fluoro-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one

(1S,2S,3S,4R,7R)-3-fluoro-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (PubChem CID 118414272) has the molecular formula C14H14FNO3 and a molecular weight of 263.27 g/mol. Its IUPAC name is (1S,2S,3S,4R,7R)-3-fluoro-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.

Molecular Properties

Compound Name(1S,2S,3S,4R,7R)-3-fluoro-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
PubChem CID118414272
Molecular FormulaC14H14FNO3
Molecular Weight263.27 g/mol
Exact Mass263.10
IUPAC Name(1S,2S,3S,4R,7R)-3-fluoro-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
SMILESCOc1ccc([C@H]2OC[C@@H]3[C@H]4[C@H](F)[C@H]4C(=O)N23)cc1
InChIInChI=1S/C14H14FNO3/c1-18-8-4-2-7(3-5-8)14-16-9(6-19-14)10-11(12(10)15)13(16)17/h2-5,9-12,14H,6H2,1H3/t9-,10-,11+,12+,14-/m1/s1
InChIKeyIDFLYRMFJFWPAE-VXUPGSCNSA-N
XLogP1.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,7R)-3-fluoro-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The IUPAC name of (1S,2S,3S,4R,7R)-3-fluoro-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (CID 118414272) is (1S,2S,3S,4R,7R)-3-fluoro-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.
What is the SMILES notation for (1S,2S,3S,4R,7R)-3-fluoro-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The canonical SMILES for (1S,2S,3S,4R,7R)-3-fluoro-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one is COc1ccc([C@H]2OC[C@@H]3[C@H]4[C@H](F)[C@H]4C(=O)N23)cc1.
What is the InChIKey of (1S,2S,3S,4R,7R)-3-fluoro-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The InChIKey is IDFLYRMFJFWPAE-VXUPGSCNSA-N. The full InChI is InChI=1S/C14H14FNO3/c1-18-8-4-2-7(3-5-8)14-16-9(6-19-14)10-11(12(10)15)13(16)17/h2-5,9-12,14H,6H2,1H3/t9-,10-,11+,12+,14-/m1/s1.
What are the key properties of (1S,2S,3S,4R,7R)-3-fluoro-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
(1S,2S,3S,4R,7R)-3-fluoro-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one has a molecular weight of 263.27 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,7R)-3-fluoro-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one is sourced from PubChem (CID 118414272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).