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

C15H16FNO3 — CID 118414514

IUPAC(1S,2R,3S,4S,7R)-4-fluoro-7-(4-methoxyphenyl)-3-methyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
SMILESCOc1ccc([C@H]2OC[C@@H]3[C@H]4[C@H](C)[C@@]4(F)C(=O)N23)cc1
InChIInChI=1S/C15H16FNO3/c1-8-12-11-7-20-13(17(11)14(18)15(8,12)16)9-3-5-10(19-2)6-4-9/h3-6,8,11-13H,7H2,1-2H3/t8-,11+,12+,13+,15-/m0/s1
InChIKeyYCZYPWBWPINCFL-CGJOSRRZSA-N
MW277.30 g/mol
LogP1.91
Rot. Bonds2

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

(1S,2R,3S,4S,7R)-4-fluoro-7-(4-methoxyphenyl)-3-methyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (PubChem CID 118414514) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is (1S,2R,3S,4S,7R)-4-fluoro-7-(4-methoxyphenyl)-3-methyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.

Molecular Properties

Compound Name(1S,2R,3S,4S,7R)-4-fluoro-7-(4-methoxyphenyl)-3-methyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
PubChem CID118414514
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Name(1S,2R,3S,4S,7R)-4-fluoro-7-(4-methoxyphenyl)-3-methyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
SMILESCOc1ccc([C@H]2OC[C@@H]3[C@H]4[C@H](C)[C@@]4(F)C(=O)N23)cc1
InChIInChI=1S/C15H16FNO3/c1-8-12-11-7-20-13(17(11)14(18)15(8,12)16)9-3-5-10(19-2)6-4-9/h3-6,8,11-13H,7H2,1-2H3/t8-,11+,12+,13+,15-/m0/s1
InChIKeyYCZYPWBWPINCFL-CGJOSRRZSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S,7R)-4-fluoro-7-(4-methoxyphenyl)-3-methyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The IUPAC name of (1S,2R,3S,4S,7R)-4-fluoro-7-(4-methoxyphenyl)-3-methyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (CID 118414514) is (1S,2R,3S,4S,7R)-4-fluoro-7-(4-methoxyphenyl)-3-methyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.
What is the SMILES notation for (1S,2R,3S,4S,7R)-4-fluoro-7-(4-methoxyphenyl)-3-methyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The canonical SMILES for (1S,2R,3S,4S,7R)-4-fluoro-7-(4-methoxyphenyl)-3-methyl-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](C)[C@@]4(F)C(=O)N23)cc1.
What is the InChIKey of (1S,2R,3S,4S,7R)-4-fluoro-7-(4-methoxyphenyl)-3-methyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The InChIKey is YCZYPWBWPINCFL-CGJOSRRZSA-N. The full InChI is InChI=1S/C15H16FNO3/c1-8-12-11-7-20-13(17(11)14(18)15(8,12)16)9-3-5-10(19-2)6-4-9/h3-6,8,11-13H,7H2,1-2H3/t8-,11+,12+,13+,15-/m0/s1.
What are the key properties of (1S,2R,3S,4S,7R)-4-fluoro-7-(4-methoxyphenyl)-3-methyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
(1S,2R,3S,4S,7R)-4-fluoro-7-(4-methoxyphenyl)-3-methyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one has a molecular weight of 277.30 g/mol, XLogP of 1.91, 2 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)-4-fluoro-7-(4-methoxyphenyl)-3-methyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one is sourced from PubChem (CID 118414514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).