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

C18H22FNO3 — CID 154818899

IUPAC3-(2-fluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propan-1-one
SMILESO=C(CCc1ccccc1F)N1C[C@@H]2[C@H](CO)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C18H22FNO3/c19-15-4-2-1-3-12(15)5-6-17(22)20-9-14-13(10-21)16-7-8-18(14,11-20)23-16/h1-4,13-14,16,21H,5-11H2/t13-,14+,16+,18+/m0/s1
InChIKeyMHRRPNXUKDYUKO-GARXJVFOSA-N
MW319.38 g/mol
LogP1.76
Rot. Bonds4

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

3-(2-fluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propan-1-one (PubChem CID 154818899) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propan-1-one
PubChem CID154818899
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Name3-(2-fluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propan-1-one
SMILESO=C(CCc1ccccc1F)N1C[C@@H]2[C@H](CO)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C18H22FNO3/c19-15-4-2-1-3-12(15)5-6-17(22)20-9-14-13(10-21)16-7-8-18(14,11-20)23-16/h1-4,13-14,16,21H,5-11H2/t13-,14+,16+,18+/m0/s1
InChIKeyMHRRPNXUKDYUKO-GARXJVFOSA-N
XLogP1.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propan-1-one?
The IUPAC name of 3-(2-fluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propan-1-one (CID 154818899) is 3-(2-fluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propan-1-one.
What is the SMILES notation for 3-(2-fluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propan-1-one?
The canonical SMILES for 3-(2-fluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propan-1-one is O=C(CCc1ccccc1F)N1C[C@@H]2[C@H](CO)[C@H]3CC[C@]2(C1)O3.
What is the InChIKey of 3-(2-fluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propan-1-one?
The InChIKey is MHRRPNXUKDYUKO-GARXJVFOSA-N. The full InChI is InChI=1S/C18H22FNO3/c19-15-4-2-1-3-12(15)5-6-17(22)20-9-14-13(10-21)16-7-8-18(14,11-20)23-16/h1-4,13-14,16,21H,5-11H2/t13-,14+,16+,18+/m0/s1.
What are the key properties of 3-(2-fluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propan-1-one?
3-(2-fluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propan-1-one has a molecular weight of 319.38 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propan-1-one is sourced from PubChem (CID 154818899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).