3-[6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene

C21H19F2N3O — CID 135883252

IUPAC3-[6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
SMILESFc1cccc(F)c1-c1ccc2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1
InChIInChI=1S/C21H19F2N3O/c22-14-5-4-6-15(23)19(14)13-7-8-16-17(11-13)25-20(24-16)18-12-21(27-26-18)9-2-1-3-10-21/h4-8,11H,1-3,9-10,12H2,(H,24,25)
InChIKeyVJWBFYOHPWUTFJ-UHFFFAOYSA-N
MW367.40 g/mol
LogP5.34
Rot. Bonds2

About 3-[6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene

3-[6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene (PubChem CID 135883252) has the molecular formula C21H19F2N3O and a molecular weight of 367.40 g/mol. Its IUPAC name is 3-[6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name3-[6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
PubChem CID135883252
Molecular FormulaC21H19F2N3O
Molecular Weight367.40 g/mol
Exact Mass367.15
IUPAC Name3-[6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
SMILESFc1cccc(F)c1-c1ccc2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1
InChIInChI=1S/C21H19F2N3O/c22-14-5-4-6-15(23)19(14)13-7-8-16-17(11-13)25-20(24-16)18-12-21(27-26-18)9-2-1-3-10-21/h4-8,11H,1-3,9-10,12H2,(H,24,25)
InChIKeyVJWBFYOHPWUTFJ-UHFFFAOYSA-N
XLogP5.34
TPSA50.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.40
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
The IUPAC name of 3-[6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene (CID 135883252) is 3-[6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene.
What is the SMILES notation for 3-[6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
The canonical SMILES for 3-[6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene is Fc1cccc(F)c1-c1ccc2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1.
What is the InChIKey of 3-[6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
The InChIKey is VJWBFYOHPWUTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O/c22-14-5-4-6-15(23)19(14)13-7-8-16-17(11-13)25-20(24-16)18-12-21(27-26-18)9-2-1-3-10-21/h4-8,11H,1-3,9-10,12H2,(H,24,25).
What are the key properties of 3-[6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
3-[6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene has a molecular weight of 367.40 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene is sourced from PubChem (CID 135883252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).