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

C16H18FNO3 — CID 118414110

IUPAC(1S,2S,4R,7R)-3-(2-fluoroethyl)-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
SMILESCOc1ccc([C@H]2OC[C@@H]3[C@H]4C(CCF)[C@H]4C(=O)N23)cc1
InChIInChI=1S/C16H18FNO3/c1-20-10-4-2-9(3-5-10)16-18-12(8-21-16)13-11(6-7-17)14(13)15(18)19/h2-5,11-14,16H,6-8H2,1H3/t11?,12-,13-,14-,16-/m1/s1
InChIKeyJRVXXXLWVMWYKY-UWJNYQCQSA-N
MW291.32 g/mol
LogP2.16
Rot. Bonds4

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

(1S,2S,4R,7R)-3-(2-fluoroethyl)-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (PubChem CID 118414110) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is (1S,2S,4R,7R)-3-(2-fluoroethyl)-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.

Molecular Properties

Compound Name(1S,2S,4R,7R)-3-(2-fluoroethyl)-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
PubChem CID118414110
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name(1S,2S,4R,7R)-3-(2-fluoroethyl)-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
SMILESCOc1ccc([C@H]2OC[C@@H]3[C@H]4C(CCF)[C@H]4C(=O)N23)cc1
InChIInChI=1S/C16H18FNO3/c1-20-10-4-2-9(3-5-10)16-18-12(8-21-16)13-11(6-7-17)14(13)15(18)19/h2-5,11-14,16H,6-8H2,1H3/t11?,12-,13-,14-,16-/m1/s1
InChIKeyJRVXXXLWVMWYKY-UWJNYQCQSA-N
XLogP2.16
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,7R)-3-(2-fluoroethyl)-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The IUPAC name of (1S,2S,4R,7R)-3-(2-fluoroethyl)-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (CID 118414110) is (1S,2S,4R,7R)-3-(2-fluoroethyl)-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.
What is the SMILES notation for (1S,2S,4R,7R)-3-(2-fluoroethyl)-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The canonical SMILES for (1S,2S,4R,7R)-3-(2-fluoroethyl)-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]4C(CCF)[C@H]4C(=O)N23)cc1.
What is the InChIKey of (1S,2S,4R,7R)-3-(2-fluoroethyl)-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The InChIKey is JRVXXXLWVMWYKY-UWJNYQCQSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-20-10-4-2-9(3-5-10)16-18-12(8-21-16)13-11(6-7-17)14(13)15(18)19/h2-5,11-14,16H,6-8H2,1H3/t11?,12-,13-,14-,16-/m1/s1.
What are the key properties of (1S,2S,4R,7R)-3-(2-fluoroethyl)-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
(1S,2S,4R,7R)-3-(2-fluoroethyl)-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one has a molecular weight of 291.32 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,7R)-3-(2-fluoroethyl)-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one is sourced from PubChem (CID 118414110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).