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

C21H23NO4 — CID 155915142

IUPAC1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-naphthalen-2-yloxyethanone
SMILESO=C(COc1ccc2ccccc2c1)N1C[C@@H]2[C@H](CO)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C21H23NO4/c23-11-17-18-10-22(13-21(18)8-7-19(17)26-21)20(24)12-25-16-6-5-14-3-1-2-4-15(14)9-16/h1-6,9,17-19,23H,7-8,10-13H2/t17-,18+,19+,21+/m0/s1
InChIKeyUGSSDSVAYVAHIQ-QEUVDIPISA-N
MW353.42 g/mol
LogP2.22
Rot. Bonds4

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

1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-naphthalen-2-yloxyethanone (PubChem CID 155915142) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-naphthalen-2-yloxyethanone.

Molecular Properties

Compound Name1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-naphthalen-2-yloxyethanone
PubChem CID155915142
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-naphthalen-2-yloxyethanone
SMILESO=C(COc1ccc2ccccc2c1)N1C[C@@H]2[C@H](CO)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C21H23NO4/c23-11-17-18-10-22(13-21(18)8-7-19(17)26-21)20(24)12-25-16-6-5-14-3-1-2-4-15(14)9-16/h1-6,9,17-19,23H,7-8,10-13H2/t17-,18+,19+,21+/m0/s1
InChIKeyUGSSDSVAYVAHIQ-QEUVDIPISA-N
XLogP2.22
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-naphthalen-2-yloxyethanone?
The IUPAC name of 1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-naphthalen-2-yloxyethanone (CID 155915142) is 1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-naphthalen-2-yloxyethanone.
What is the SMILES notation for 1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-naphthalen-2-yloxyethanone?
The canonical SMILES for 1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-naphthalen-2-yloxyethanone is O=C(COc1ccc2ccccc2c1)N1C[C@@H]2[C@H](CO)[C@H]3CC[C@]2(C1)O3.
What is the InChIKey of 1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-naphthalen-2-yloxyethanone?
The InChIKey is UGSSDSVAYVAHIQ-QEUVDIPISA-N. The full InChI is InChI=1S/C21H23NO4/c23-11-17-18-10-22(13-21(18)8-7-19(17)26-21)20(24)12-25-16-6-5-14-3-1-2-4-15(14)9-16/h1-6,9,17-19,23H,7-8,10-13H2/t17-,18+,19+,21+/m0/s1.
What are the key properties of 1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-naphthalen-2-yloxyethanone?
1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-naphthalen-2-yloxyethanone has a molecular weight of 353.42 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-naphthalen-2-yloxyethanone is sourced from PubChem (CID 155915142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).