(3-methoxyazetidin-1-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone

C21H25N3O4 — CID 171336833

IUPAC(3-methoxyazetidin-1-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone
SMILESCOC1CN(C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2c2nc(COc3ccccc3)no2)C1
InChIInChI=1S/C21H25N3O4/c1-26-16-10-24(11-16)21(25)19-14-8-7-13(9-14)18(19)20-22-17(23-28-20)12-27-15-5-3-2-4-6-15/h2-6,13-14,16,18-19H,7-12H2,1H3/t13-,14+,18+,19+/m1/s1
InChIKeyXQFZGLRTSZLWMX-WXRFYESLSA-N
MW383.45 g/mol
LogP2.64
Rot. Bonds6

About (3-methoxyazetidin-1-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone

(3-methoxyazetidin-1-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone (PubChem CID 171336833) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is (3-methoxyazetidin-1-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone.

Molecular Properties

Compound Name(3-methoxyazetidin-1-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone
PubChem CID171336833
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name(3-methoxyazetidin-1-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone
SMILESCOC1CN(C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2c2nc(COc3ccccc3)no2)C1
InChIInChI=1S/C21H25N3O4/c1-26-16-10-24(11-16)21(25)19-14-8-7-13(9-14)18(19)20-22-17(23-28-20)12-27-15-5-3-2-4-6-15/h2-6,13-14,16,18-19H,7-12H2,1H3/t13-,14+,18+,19+/m1/s1
InChIKeyXQFZGLRTSZLWMX-WXRFYESLSA-N
XLogP2.64
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3-methoxyazetidin-1-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-methoxyazetidin-1-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone?
The IUPAC name of (3-methoxyazetidin-1-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone (CID 171336833) is (3-methoxyazetidin-1-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone.
What is the SMILES notation for (3-methoxyazetidin-1-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone?
The canonical SMILES for (3-methoxyazetidin-1-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone is COC1CN(C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2c2nc(COc3ccccc3)no2)C1.
What is the InChIKey of (3-methoxyazetidin-1-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone?
The InChIKey is XQFZGLRTSZLWMX-WXRFYESLSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-26-16-10-24(11-16)21(25)19-14-8-7-13(9-14)18(19)20-22-17(23-28-20)12-27-15-5-3-2-4-6-15/h2-6,13-14,16,18-19H,7-12H2,1H3/t13-,14+,18+,19+/m1/s1.
What are the key properties of (3-methoxyazetidin-1-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone?
(3-methoxyazetidin-1-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone has a molecular weight of 383.45 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyazetidin-1-yl)-[(1S,2S,3S,4R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone is sourced from PubChem (CID 171336833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).