2-(2,4-difluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone

C17H19F2NO3 — CID 154821255

IUPAC2-(2,4-difluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1F)N1C[C@@H]2[C@H](CO)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C17H19F2NO3/c18-11-2-1-10(14(19)6-11)5-16(22)20-7-13-12(8-21)15-3-4-17(13,9-20)23-15/h1-2,6,12-13,15,21H,3-5,7-9H2/t12-,13+,15+,17+/m0/s1
InChIKeyZXWHPDCNEAPSSI-TZDHZFECSA-N
MW323.34 g/mol
LogP1.51
Rot. Bonds3

About 2-(2,4-difluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone

2-(2,4-difluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone (PubChem CID 154821255) has the molecular formula C17H19F2NO3 and a molecular weight of 323.34 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone
PubChem CID154821255
Molecular FormulaC17H19F2NO3
Molecular Weight323.34 g/mol
Exact Mass323.13
IUPAC Name2-(2,4-difluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1F)N1C[C@@H]2[C@H](CO)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C17H19F2NO3/c18-11-2-1-10(14(19)6-11)5-16(22)20-7-13-12(8-21)15-3-4-17(13,9-20)23-15/h1-2,6,12-13,15,21H,3-5,7-9H2/t12-,13+,15+,17+/m0/s1
InChIKeyZXWHPDCNEAPSSI-TZDHZFECSA-N
XLogP1.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2,4-difluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone (CID 154821255) is 2-(2,4-difluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone is O=C(Cc1ccc(F)cc1F)N1C[C@@H]2[C@H](CO)[C@H]3CC[C@]2(C1)O3.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone?
The InChIKey is ZXWHPDCNEAPSSI-TZDHZFECSA-N. The full InChI is InChI=1S/C17H19F2NO3/c18-11-2-1-10(14(19)6-11)5-16(22)20-7-13-12(8-21)15-3-4-17(13,9-20)23-15/h1-2,6,12-13,15,21H,3-5,7-9H2/t12-,13+,15+,17+/m0/s1.
What are the key properties of 2-(2,4-difluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone?
2-(2,4-difluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone has a molecular weight of 323.34 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone is sourced from PubChem (CID 154821255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).