6-[2-(5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol

C22H27FN2O3 — CID 144818631

IUPAC6-[2-(5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol
SMILESCOC1(Cc2ccccc2)CC2CN(CC(O)c3ccc(O)c(F)n3)CC2C1
InChIInChI=1S/C22H27FN2O3/c1-28-22(9-15-5-3-2-4-6-15)10-16-12-25(13-17(16)11-22)14-20(27)18-7-8-19(26)21(23)24-18/h2-8,16-17,20,26-27H,9-14H2,1H3
InChIKeyVFXUMAXTORHJRC-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.93
Rot. Bonds6

About 6-[2-(5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol

6-[2-(5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol (PubChem CID 144818631) has the molecular formula C22H27FN2O3 and a molecular weight of 386.47 g/mol. Its IUPAC name is 6-[2-(5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol.

Molecular Properties

Compound Name6-[2-(5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol
PubChem CID144818631
Molecular FormulaC22H27FN2O3
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC Name6-[2-(5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol
SMILESCOC1(Cc2ccccc2)CC2CN(CC(O)c3ccc(O)c(F)n3)CC2C1
InChIInChI=1S/C22H27FN2O3/c1-28-22(9-15-5-3-2-4-6-15)10-16-12-25(13-17(16)11-22)14-20(27)18-7-8-19(26)21(23)24-18/h2-8,16-17,20,26-27H,9-14H2,1H3
InChIKeyVFXUMAXTORHJRC-UHFFFAOYSA-N
XLogP2.93
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol?
The IUPAC name of 6-[2-(5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol (CID 144818631) is 6-[2-(5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol.
What is the SMILES notation for 6-[2-(5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol?
The canonical SMILES for 6-[2-(5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol is COC1(Cc2ccccc2)CC2CN(CC(O)c3ccc(O)c(F)n3)CC2C1.
What is the InChIKey of 6-[2-(5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol?
The InChIKey is VFXUMAXTORHJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3/c1-28-22(9-15-5-3-2-4-6-15)10-16-12-25(13-17(16)11-22)14-20(27)18-7-8-19(26)21(23)24-18/h2-8,16-17,20,26-27H,9-14H2,1H3.
What are the key properties of 6-[2-(5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol?
6-[2-(5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol has a molecular weight of 386.47 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-hydroxyethyl]-2-fluoropyridin-3-ol is sourced from PubChem (CID 144818631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).