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

C15H17NO3 — CID 10777667

IUPAC(1S,2S,4R,7R)-7-(4-methoxyphenyl)-4-methyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
SMILESCOc1ccc([C@H]2OC[C@@H]3[C@H]4C[C@@]4(C)C(=O)N23)cc1
InChIInChI=1S/C15H17NO3/c1-15-7-11(15)12-8-19-13(16(12)14(15)17)9-3-5-10(18-2)6-4-9/h3-6,11-13H,7-8H2,1-2H3/t11-,12-,13-,15-/m1/s1
InChIKeyZMABKHGKPKPNAM-RGCMKSIDSA-N
MW259.31 g/mol
LogP1.96
Rot. Bonds2

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

(1S,2S,4R,7R)-7-(4-methoxyphenyl)-4-methyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (PubChem CID 10777667) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (1S,2S,4R,7R)-7-(4-methoxyphenyl)-4-methyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.

Molecular Properties

Compound Name(1S,2S,4R,7R)-7-(4-methoxyphenyl)-4-methyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
PubChem CID10777667
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(1S,2S,4R,7R)-7-(4-methoxyphenyl)-4-methyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
SMILESCOc1ccc([C@H]2OC[C@@H]3[C@H]4C[C@@]4(C)C(=O)N23)cc1
InChIInChI=1S/C15H17NO3/c1-15-7-11(15)12-8-19-13(16(12)14(15)17)9-3-5-10(18-2)6-4-9/h3-6,11-13H,7-8H2,1-2H3/t11-,12-,13-,15-/m1/s1
InChIKeyZMABKHGKPKPNAM-RGCMKSIDSA-N
XLogP1.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.96
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)-7-(4-methoxyphenyl)-4-methyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The IUPAC name of (1S,2S,4R,7R)-7-(4-methoxyphenyl)-4-methyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (CID 10777667) is (1S,2S,4R,7R)-7-(4-methoxyphenyl)-4-methyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.
What is the SMILES notation for (1S,2S,4R,7R)-7-(4-methoxyphenyl)-4-methyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The canonical SMILES for (1S,2S,4R,7R)-7-(4-methoxyphenyl)-4-methyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one is COc1ccc([C@H]2OC[C@@H]3[C@H]4C[C@@]4(C)C(=O)N23)cc1.
What is the InChIKey of (1S,2S,4R,7R)-7-(4-methoxyphenyl)-4-methyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The InChIKey is ZMABKHGKPKPNAM-RGCMKSIDSA-N. The full InChI is InChI=1S/C15H17NO3/c1-15-7-11(15)12-8-19-13(16(12)14(15)17)9-3-5-10(18-2)6-4-9/h3-6,11-13H,7-8H2,1-2H3/t11-,12-,13-,15-/m1/s1.
What are the key properties of (1S,2S,4R,7R)-7-(4-methoxyphenyl)-4-methyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
(1S,2S,4R,7R)-7-(4-methoxyphenyl)-4-methyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one has a molecular weight of 259.31 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,7R)-7-(4-methoxyphenyl)-4-methyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one is sourced from PubChem (CID 10777667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).