2-[3-(1H-imidazol-5-ylmethyl)phenyl]-1-oxa-3-azaspiro[4.5]dec-2-ene

C18H21N3O — CID 24825524

IUPAC2-[3-(1H-imidazol-5-ylmethyl)phenyl]-1-oxa-3-azaspiro[4.5]dec-2-ene
SMILESc1cc(Cc2cnc[nH]2)cc(C2=NCC3(CCCCC3)O2)c1
InChIInChI=1S/C18H21N3O/c1-2-7-18(8-3-1)12-20-17(22-18)15-6-4-5-14(9-15)10-16-11-19-13-21-16/h4-6,9,11,13H,1-3,7-8,10,12H2,(H,19,21)
InChIKeyWGOGUPXRBGGTQG-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.48
Rot. Bonds3

About 2-[3-(1H-imidazol-5-ylmethyl)phenyl]-1-oxa-3-azaspiro[4.5]dec-2-ene

2-[3-(1H-imidazol-5-ylmethyl)phenyl]-1-oxa-3-azaspiro[4.5]dec-2-ene (PubChem CID 24825524) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-[3-(1H-imidazol-5-ylmethyl)phenyl]-1-oxa-3-azaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name2-[3-(1H-imidazol-5-ylmethyl)phenyl]-1-oxa-3-azaspiro[4.5]dec-2-ene
PubChem CID24825524
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name2-[3-(1H-imidazol-5-ylmethyl)phenyl]-1-oxa-3-azaspiro[4.5]dec-2-ene
SMILESc1cc(Cc2cnc[nH]2)cc(C2=NCC3(CCCCC3)O2)c1
InChIInChI=1S/C18H21N3O/c1-2-7-18(8-3-1)12-20-17(22-18)15-6-4-5-14(9-15)10-16-11-19-13-21-16/h4-6,9,11,13H,1-3,7-8,10,12H2,(H,19,21)
InChIKeyWGOGUPXRBGGTQG-UHFFFAOYSA-N
XLogP3.48
TPSA50.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-imidazol-5-ylmethyl)phenyl]-1-oxa-3-azaspiro[4.5]dec-2-ene?
The IUPAC name of 2-[3-(1H-imidazol-5-ylmethyl)phenyl]-1-oxa-3-azaspiro[4.5]dec-2-ene (CID 24825524) is 2-[3-(1H-imidazol-5-ylmethyl)phenyl]-1-oxa-3-azaspiro[4.5]dec-2-ene.
What is the SMILES notation for 2-[3-(1H-imidazol-5-ylmethyl)phenyl]-1-oxa-3-azaspiro[4.5]dec-2-ene?
The canonical SMILES for 2-[3-(1H-imidazol-5-ylmethyl)phenyl]-1-oxa-3-azaspiro[4.5]dec-2-ene is c1cc(Cc2cnc[nH]2)cc(C2=NCC3(CCCCC3)O2)c1.
What is the InChIKey of 2-[3-(1H-imidazol-5-ylmethyl)phenyl]-1-oxa-3-azaspiro[4.5]dec-2-ene?
The InChIKey is WGOGUPXRBGGTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-2-7-18(8-3-1)12-20-17(22-18)15-6-4-5-14(9-15)10-16-11-19-13-21-16/h4-6,9,11,13H,1-3,7-8,10,12H2,(H,19,21).
What are the key properties of 2-[3-(1H-imidazol-5-ylmethyl)phenyl]-1-oxa-3-azaspiro[4.5]dec-2-ene?
2-[3-(1H-imidazol-5-ylmethyl)phenyl]-1-oxa-3-azaspiro[4.5]dec-2-ene has a molecular weight of 295.39 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-imidazol-5-ylmethyl)phenyl]-1-oxa-3-azaspiro[4.5]dec-2-ene is sourced from PubChem (CID 24825524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).