[4-[2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenyl] hypoiodite

C20H22FIN2O3 — CID 121247631

IUPAC[4-[2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenyl] hypoiodite
SMILESOC(CN1C[C@H]2CC(Oc3cccnc3F)C[C@H]2C1)c1ccc(OI)cc1
InChIInChI=1S/C20H22FIN2O3/c21-20-19(2-1-7-23-20)26-17-8-14-10-24(11-15(14)9-17)12-18(25)13-3-5-16(27-22)6-4-13/h1-7,14-15,17-18,25H,8-12H2/t14-,15+,17?,18?
InChIKeyPGJJJDSLPDVLAT-BXXOZEPKSA-N
MW484.31 g/mol
LogP3.77
Rot. Bonds6

About [4-[2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenyl] hypoiodite

[4-[2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenyl] hypoiodite (PubChem CID 121247631) has the molecular formula C20H22FIN2O3 and a molecular weight of 484.31 g/mol. Its IUPAC name is [4-[2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenyl] hypoiodite.

Molecular Properties

Compound Name[4-[2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenyl] hypoiodite
PubChem CID121247631
Molecular FormulaC20H22FIN2O3
Molecular Weight484.31 g/mol
Exact Mass484.07
IUPAC Name[4-[2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenyl] hypoiodite
SMILESOC(CN1C[C@H]2CC(Oc3cccnc3F)C[C@H]2C1)c1ccc(OI)cc1
InChIInChI=1S/C20H22FIN2O3/c21-20-19(2-1-7-23-20)26-17-8-14-10-24(11-15(14)9-17)12-18(25)13-3-5-16(27-22)6-4-13/h1-7,14-15,17-18,25H,8-12H2/t14-,15+,17?,18?
InChIKeyPGJJJDSLPDVLAT-BXXOZEPKSA-N
XLogP3.77
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.31
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenyl] hypoiodite with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenyl] hypoiodite?
The IUPAC name of [4-[2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenyl] hypoiodite (CID 121247631) is [4-[2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenyl] hypoiodite.
What is the SMILES notation for [4-[2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenyl] hypoiodite?
The canonical SMILES for [4-[2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenyl] hypoiodite is OC(CN1C[C@H]2CC(Oc3cccnc3F)C[C@H]2C1)c1ccc(OI)cc1.
What is the InChIKey of [4-[2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenyl] hypoiodite?
The InChIKey is PGJJJDSLPDVLAT-BXXOZEPKSA-N. The full InChI is InChI=1S/C20H22FIN2O3/c21-20-19(2-1-7-23-20)26-17-8-14-10-24(11-15(14)9-17)12-18(25)13-3-5-16(27-22)6-4-13/h1-7,14-15,17-18,25H,8-12H2/t14-,15+,17?,18?.
What are the key properties of [4-[2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenyl] hypoiodite?
[4-[2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenyl] hypoiodite has a molecular weight of 484.31 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenyl] hypoiodite is sourced from PubChem (CID 121247631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).