5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazole;hydrochloride

C22H23ClFN3O2 — CID 120840679

IUPAC5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazole;hydrochloride
SMILESCl.Fc1ccccc1OCc1ccc(-c2noc([C@@]34CCC[C@@H]3CNC4)n2)cc1
InChIInChI=1S/C22H22FN3O2.ClH/c23-18-5-1-2-6-19(18)27-13-15-7-9-16(10-8-15)20-25-21(28-26-20)22-11-3-4-17(22)12-24-14-22;/h1-2,5-10,17,24H,3-4,11-14H2;1H/t17-,22-;/m1./s1
InChIKeyBZKFYDIETHJHOU-ZSYABCMZSA-N
MW415.90 g/mol
LogP4.52
Rot. Bonds5

About 5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazole;hydrochloride

5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 120840679) has the molecular formula C22H23ClFN3O2 and a molecular weight of 415.90 g/mol. Its IUPAC name is 5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazole;hydrochloride
PubChem CID120840679
Molecular FormulaC22H23ClFN3O2
Molecular Weight415.90 g/mol
Exact Mass415.15
IUPAC Name5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazole;hydrochloride
SMILESCl.Fc1ccccc1OCc1ccc(-c2noc([C@@]34CCC[C@@H]3CNC4)n2)cc1
InChIInChI=1S/C22H22FN3O2.ClH/c23-18-5-1-2-6-19(18)27-13-15-7-9-16(10-8-15)20-25-21(28-26-20)22-11-3-4-17(22)12-24-14-22;/h1-2,5-10,17,24H,3-4,11-14H2;1H/t17-,22-;/m1./s1
InChIKeyBZKFYDIETHJHOU-ZSYABCMZSA-N
XLogP4.52
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazole;hydrochloride with MolForge

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Related Compounds

5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 120838748
5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole
CID 120838749
5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-naphthalen-1-yl-1,2,4-oxadiazole;hydrochloride
CID 120841238
(3aS,7aS)-3a-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
CID 167888932
5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-[(3-methoxyphenyl)methoxymethyl]-1,2,4-oxadiazole;hydrochloride
CID 120838912
3-[3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 120840664
3-[(2-fluorophenoxy)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 120893547
1-[3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-ol
CID 99611202
5-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]-3-[(2-methylphenoxy)methyl]-1,2,4-oxadiazole
CID 167776047
5-cyclopropyl-3-[4-[(4-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole
CID 42851402
2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine
CID 82762337
1-[(3aS,6aS)-3a-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone
CID 128966010

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazole;hydrochloride (CID 120840679) is 5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazole;hydrochloride is Cl.Fc1ccccc1OCc1ccc(-c2noc([C@@]34CCC[C@@H]3CNC4)n2)cc1.
What is the InChIKey of 5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is BZKFYDIETHJHOU-ZSYABCMZSA-N. The full InChI is InChI=1S/C22H22FN3O2.ClH/c23-18-5-1-2-6-19(18)27-13-15-7-9-16(10-8-15)20-25-21(28-26-20)22-11-3-4-17(22)12-24-14-22;/h1-2,5-10,17,24H,3-4,11-14H2;1H/t17-,22-;/m1./s1.
What are the key properties of 5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazole;hydrochloride?
5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 415.90 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-3-[4-[(2-fluorophenoxy)methyl]phenyl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120840679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).