2-[3-(1H-imidazol-5-ylmethyl)phenyl]-3-oxa-1-azaspiro[4.4]non-1-ene

C17H19N3O — CID 24825523

IUPAC2-[3-(1H-imidazol-5-ylmethyl)phenyl]-3-oxa-1-azaspiro[4.4]non-1-ene
SMILESc1cc(Cc2cnc[nH]2)cc(C2=NC3(CCCC3)CO2)c1
InChIInChI=1S/C17H19N3O/c1-2-7-17(6-1)11-21-16(20-17)14-5-3-4-13(8-14)9-15-10-18-12-19-15/h3-5,8,10,12H,1-2,6-7,9,11H2,(H,18,19)
InChIKeyLJRAXUNIHUDNOP-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.09
Rot. Bonds3

About 2-[3-(1H-imidazol-5-ylmethyl)phenyl]-3-oxa-1-azaspiro[4.4]non-1-ene

2-[3-(1H-imidazol-5-ylmethyl)phenyl]-3-oxa-1-azaspiro[4.4]non-1-ene (PubChem CID 24825523) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[3-(1H-imidazol-5-ylmethyl)phenyl]-3-oxa-1-azaspiro[4.4]non-1-ene.

Molecular Properties

Compound Name2-[3-(1H-imidazol-5-ylmethyl)phenyl]-3-oxa-1-azaspiro[4.4]non-1-ene
PubChem CID24825523
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name2-[3-(1H-imidazol-5-ylmethyl)phenyl]-3-oxa-1-azaspiro[4.4]non-1-ene
SMILESc1cc(Cc2cnc[nH]2)cc(C2=NC3(CCCC3)CO2)c1
InChIInChI=1S/C17H19N3O/c1-2-7-17(6-1)11-21-16(20-17)14-5-3-4-13(8-14)9-15-10-18-12-19-15/h3-5,8,10,12H,1-2,6-7,9,11H2,(H,18,19)
InChIKeyLJRAXUNIHUDNOP-UHFFFAOYSA-N
XLogP3.09
TPSA50.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.09
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]-3-oxa-1-azaspiro[4.4]non-1-ene?
The IUPAC name of 2-[3-(1H-imidazol-5-ylmethyl)phenyl]-3-oxa-1-azaspiro[4.4]non-1-ene (CID 24825523) is 2-[3-(1H-imidazol-5-ylmethyl)phenyl]-3-oxa-1-azaspiro[4.4]non-1-ene.
What is the SMILES notation for 2-[3-(1H-imidazol-5-ylmethyl)phenyl]-3-oxa-1-azaspiro[4.4]non-1-ene?
The canonical SMILES for 2-[3-(1H-imidazol-5-ylmethyl)phenyl]-3-oxa-1-azaspiro[4.4]non-1-ene is c1cc(Cc2cnc[nH]2)cc(C2=NC3(CCCC3)CO2)c1.
What is the InChIKey of 2-[3-(1H-imidazol-5-ylmethyl)phenyl]-3-oxa-1-azaspiro[4.4]non-1-ene?
The InChIKey is LJRAXUNIHUDNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-2-7-17(6-1)11-21-16(20-17)14-5-3-4-13(8-14)9-15-10-18-12-19-15/h3-5,8,10,12H,1-2,6-7,9,11H2,(H,18,19).
What are the key properties of 2-[3-(1H-imidazol-5-ylmethyl)phenyl]-3-oxa-1-azaspiro[4.4]non-1-ene?
2-[3-(1H-imidazol-5-ylmethyl)phenyl]-3-oxa-1-azaspiro[4.4]non-1-ene has a molecular weight of 281.36 g/mol, XLogP of 3.09, 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]-3-oxa-1-azaspiro[4.4]non-1-ene is sourced from PubChem (CID 24825523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).