3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole

C17H18N2O4 — CID 128848453

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole
SMILESc1ccc2c(c1)OCC(Cc1noc([C@@H]3C[C@H]4CC[C@@H]3O4)n1)O2
InChIInChI=1S/C17H18N2O4/c1-2-4-15-14(3-1)20-9-11(22-15)8-16-18-17(23-19-16)12-7-10-5-6-13(12)21-10/h1-4,10-13H,5-9H2/t10-,11?,12-,13+/m1/s1
InChIKeyZQDFVLMBJHBZND-ODWCKFRGSA-N
MW314.34 g/mol
LogP2.49
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole

3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole (PubChem CID 128848453) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole
PubChem CID128848453
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole
SMILESc1ccc2c(c1)OCC(Cc1noc([C@@H]3C[C@H]4CC[C@@H]3O4)n1)O2
InChIInChI=1S/C17H18N2O4/c1-2-4-15-14(3-1)20-9-11(22-15)8-16-18-17(23-19-16)12-7-10-5-6-13(12)21-10/h1-4,10-13H,5-9H2/t10-,11?,12-,13+/m1/s1
InChIKeyZQDFVLMBJHBZND-ODWCKFRGSA-N
XLogP2.49
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine
CID 62342567
1-[4-[5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea
CID 166290555
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
CID 15053
(1S,2S,4R)-2-phenyl-7-oxabicyclo[2.2.1]heptane
CID 100962533
5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-3-pyridinyl)-1,2,4-oxadiazole
CID 98359796
(3R)-3-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 736477
2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106525179
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
5-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
CID 56896490
(3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 92980685
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidin-2-amine
CID 3403878
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3-dihydro-1,4-benzodioxine
CID 175441082

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole (CID 128848453) is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole is c1ccc2c(c1)OCC(Cc1noc([C@@H]3C[C@H]4CC[C@@H]3O4)n1)O2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole?
The InChIKey is ZQDFVLMBJHBZND-ODWCKFRGSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-2-4-15-14(3-1)20-9-11(22-15)8-16-18-17(23-19-16)12-7-10-5-6-13(12)21-10/h1-4,10-13H,5-9H2/t10-,11?,12-,13+/m1/s1.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole?
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole has a molecular weight of 314.34 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 128848453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).