2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazole

C21H20FN3O4 — CID 75615595

IUPAC2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazole
SMILESFc1ccc(OCc2nnc(C3CCN(Cc4ccc5c(c4)OCO5)C3)o2)cc1
InChIInChI=1S/C21H20FN3O4/c22-16-2-4-17(5-3-16)26-12-20-23-24-21(29-20)15-7-8-25(11-15)10-14-1-6-18-19(9-14)28-13-27-18/h1-6,9,15H,7-8,10-13H2
InChIKeyWLDLDPVJUQHYGW-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.51
Rot. Bonds6

About 2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazole

2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazole (PubChem CID 75615595) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazole
PubChem CID75615595
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Name2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazole
SMILESFc1ccc(OCc2nnc(C3CCN(Cc4ccc5c(c4)OCO5)C3)o2)cc1
InChIInChI=1S/C21H20FN3O4/c22-16-2-4-17(5-3-16)26-12-20-23-24-21(29-20)15-7-8-25(11-15)10-14-1-6-18-19(9-14)28-13-27-18/h1-6,9,15H,7-8,10-13H2
InChIKeyWLDLDPVJUQHYGW-UHFFFAOYSA-N
XLogP3.51
TPSA69.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-fluorophenoxy)methyl]-5-(1-methylpyrrolidin-3-yl)-1,3,4-oxadiazole
CID 75615590
2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 75615498
2-[(4-fluorophenoxy)methyl]-5-(1-pyrimidin-2-ylpyrrolidin-3-yl)-1,3,4-oxadiazole
CID 75615927
2-[(4-fluorophenoxy)methyl]-5-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3,4-oxadiazole
CID 51137939
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(4-fluorophenyl)methyl]piperidin-3-ol
CID 56713649
N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine
CID 80550714
[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methanamine
CID 22115337
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide
CID 8531367
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
2-(1,3-benzodioxol-5-yl)-5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1,3,4-oxadiazole
CID 121069563
2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-1,3-benzothiazole
CID 75615082
1-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperazine
CID 64953784

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazole (CID 75615595) is 2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazole is Fc1ccc(OCc2nnc(C3CCN(Cc4ccc5c(c4)OCO5)C3)o2)cc1.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazole?
The InChIKey is WLDLDPVJUQHYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4/c22-16-2-4-17(5-3-16)26-12-20-23-24-21(29-20)15-7-8-25(11-15)10-14-1-6-18-19(9-14)28-13-27-18/h1-6,9,15H,7-8,10-13H2.
What are the key properties of 2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazole?
2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazole has a molecular weight of 397.41 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 75615595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).