2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)ethanone

C21H29N3O3 — CID 155994973

IUPAC2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)ethanone
SMILESCc1nonc1CC(=O)N1CCCCCCCc2ccccc2OCCC1
InChIInChI=1S/C21H29N3O3/c1-17-19(23-27-22-17)16-21(25)24-13-8-4-2-3-5-10-18-11-6-7-12-20(18)26-15-9-14-24/h6-7,11-12H,2-5,8-10,13-16H2,1H3
InChIKeyKPMRRIHWJXQKIP-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.72
Rot. Bonds2

About 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)ethanone

2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)ethanone (PubChem CID 155994973) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)ethanone.

Molecular Properties

Compound Name2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)ethanone
PubChem CID155994973
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)ethanone
SMILESCc1nonc1CC(=O)N1CCCCCCCc2ccccc2OCCC1
InChIInChI=1S/C21H29N3O3/c1-17-19(23-27-22-17)16-21(25)24-13-8-4-2-3-5-10-18-11-6-7-12-20(18)26-15-9-14-24/h6-7,11-12H,2-5,8-10,13-16H2,1H3
InChIKeyKPMRRIHWJXQKIP-UHFFFAOYSA-N
XLogP3.72
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)ethanone?
The IUPAC name of 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)ethanone (CID 155994973) is 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)ethanone.
What is the SMILES notation for 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)ethanone?
The canonical SMILES for 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)ethanone is Cc1nonc1CC(=O)N1CCCCCCCc2ccccc2OCCC1.
What is the InChIKey of 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)ethanone?
The InChIKey is KPMRRIHWJXQKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-17-19(23-27-22-17)16-21(25)24-13-8-4-2-3-5-10-18-11-6-7-12-20(18)26-15-9-14-24/h6-7,11-12H,2-5,8-10,13-16H2,1H3.
What are the key properties of 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)ethanone?
2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)ethanone has a molecular weight of 371.48 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)ethanone is sourced from PubChem (CID 155994973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).