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

C15H16FNO3 — CID 118414475

IUPAC(1S,2R,3S,4S,7R)-3-(fluoromethyl)-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](CF)[C@H]4C(=O)N23)cc1
InChIInChI=1S/C15H16FNO3/c1-19-9-4-2-8(3-5-9)15-17-11(7-20-15)12-10(6-16)13(12)14(17)18/h2-5,10-13,15H,6-7H2,1H3/t10-,11+,12+,13+,15+/m0/s1
InChIKeySEPNVHJDVZFHOJ-KMCWBVRRSA-N
MW277.30 g/mol
LogP1.77
Rot. Bonds3

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

(1S,2R,3S,4S,7R)-3-(fluoromethyl)-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (PubChem CID 118414475) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is (1S,2R,3S,4S,7R)-3-(fluoromethyl)-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.

Molecular Properties

Compound Name(1S,2R,3S,4S,7R)-3-(fluoromethyl)-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
PubChem CID118414475
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Name(1S,2R,3S,4S,7R)-3-(fluoromethyl)-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](CF)[C@H]4C(=O)N23)cc1
InChIInChI=1S/C15H16FNO3/c1-19-9-4-2-8(3-5-9)15-17-11(7-20-15)12-10(6-16)13(12)14(17)18/h2-5,10-13,15H,6-7H2,1H3/t10-,11+,12+,13+,15+/m0/s1
InChIKeySEPNVHJDVZFHOJ-KMCWBVRRSA-N
XLogP1.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S,7R)-3-(fluoromethyl)-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The IUPAC name of (1S,2R,3S,4S,7R)-3-(fluoromethyl)-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (CID 118414475) is (1S,2R,3S,4S,7R)-3-(fluoromethyl)-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.
What is the SMILES notation for (1S,2R,3S,4S,7R)-3-(fluoromethyl)-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The canonical SMILES for (1S,2R,3S,4S,7R)-3-(fluoromethyl)-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](CF)[C@H]4C(=O)N23)cc1.
What is the InChIKey of (1S,2R,3S,4S,7R)-3-(fluoromethyl)-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The InChIKey is SEPNVHJDVZFHOJ-KMCWBVRRSA-N. The full InChI is InChI=1S/C15H16FNO3/c1-19-9-4-2-8(3-5-9)15-17-11(7-20-15)12-10(6-16)13(12)14(17)18/h2-5,10-13,15H,6-7H2,1H3/t10-,11+,12+,13+,15+/m0/s1.
What are the key properties of (1S,2R,3S,4S,7R)-3-(fluoromethyl)-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
(1S,2R,3S,4S,7R)-3-(fluoromethyl)-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one has a molecular weight of 277.30 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S,7R)-3-(fluoromethyl)-7-(4-methoxyphenyl)-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one is sourced from PubChem (CID 118414475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).