1-(3-fluoro-4-hydroxyphenyl)-2-(5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethanone

C20H21FN2O3 — CID 145052327

IUPAC1-(3-fluoro-4-hydroxyphenyl)-2-(5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethanone
SMILESO=C(CN1CC2CC(Oc3cccnc3)CC2C1)c1ccc(O)c(F)c1
InChIInChI=1S/C20H21FN2O3/c21-18-8-13(3-4-19(18)24)20(25)12-23-10-14-6-17(7-15(14)11-23)26-16-2-1-5-22-9-16/h1-5,8-9,14-15,17,24H,6-7,10-12H2
InChIKeyRUCKLXUAYXTBEB-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.90
Rot. Bonds5

About 1-(3-fluoro-4-hydroxyphenyl)-2-(5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethanone

1-(3-fluoro-4-hydroxyphenyl)-2-(5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethanone (PubChem CID 145052327) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is 1-(3-fluoro-4-hydroxyphenyl)-2-(5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-fluoro-4-hydroxyphenyl)-2-(5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethanone
PubChem CID145052327
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name1-(3-fluoro-4-hydroxyphenyl)-2-(5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethanone
SMILESO=C(CN1CC2CC(Oc3cccnc3)CC2C1)c1ccc(O)c(F)c1
InChIInChI=1S/C20H21FN2O3/c21-18-8-13(3-4-19(18)24)20(25)12-23-10-14-6-17(7-15(14)11-23)26-16-2-1-5-22-9-16/h1-5,8-9,14-15,17,24H,6-7,10-12H2
InChIKeyRUCKLXUAYXTBEB-UHFFFAOYSA-N
XLogP2.90
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3-fluoro-4-hydroxyphenyl)-2-(5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-hydroxyphenyl)-2-(5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethanone?
The IUPAC name of 1-(3-fluoro-4-hydroxyphenyl)-2-(5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethanone (CID 145052327) is 1-(3-fluoro-4-hydroxyphenyl)-2-(5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethanone.
What is the SMILES notation for 1-(3-fluoro-4-hydroxyphenyl)-2-(5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethanone?
The canonical SMILES for 1-(3-fluoro-4-hydroxyphenyl)-2-(5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethanone is O=C(CN1CC2CC(Oc3cccnc3)CC2C1)c1ccc(O)c(F)c1.
What is the InChIKey of 1-(3-fluoro-4-hydroxyphenyl)-2-(5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethanone?
The InChIKey is RUCKLXUAYXTBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3/c21-18-8-13(3-4-19(18)24)20(25)12-23-10-14-6-17(7-15(14)11-23)26-16-2-1-5-22-9-16/h1-5,8-9,14-15,17,24H,6-7,10-12H2.
What are the key properties of 1-(3-fluoro-4-hydroxyphenyl)-2-(5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethanone?
1-(3-fluoro-4-hydroxyphenyl)-2-(5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethanone has a molecular weight of 356.40 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-hydroxyphenyl)-2-(5-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethanone is sourced from PubChem (CID 145052327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).