3-[4-chloro-6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene

C21H18ClF2N3O — CID 90893428

IUPAC3-[4-chloro-6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene
SMILESFc1cccc(F)c1-c1cc(Cl)c2nc(C3=CC4(CCCCC4)ON3)[nH]c2c1
InChIInChI=1S/C21H18ClF2N3O/c22-13-9-12(18-14(23)5-4-6-15(18)24)10-16-19(13)26-20(25-16)17-11-21(28-27-17)7-2-1-3-8-21/h4-6,9-11,27H,1-3,7-8H2,(H,25,26)
InChIKeyWPBRVNIUIDBJNI-UHFFFAOYSA-N
MW401.84 g/mol
LogP5.74
Rot. Bonds2

About 3-[4-chloro-6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene

3-[4-chloro-6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene (PubChem CID 90893428) has the molecular formula C21H18ClF2N3O and a molecular weight of 401.84 g/mol. Its IUPAC name is 3-[4-chloro-6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene.

Molecular Properties

Compound Name3-[4-chloro-6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene
PubChem CID90893428
Molecular FormulaC21H18ClF2N3O
Molecular Weight401.84 g/mol
Exact Mass401.11
IUPAC Name3-[4-chloro-6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene
SMILESFc1cccc(F)c1-c1cc(Cl)c2nc(C3=CC4(CCCCC4)ON3)[nH]c2c1
InChIInChI=1S/C21H18ClF2N3O/c22-13-9-12(18-14(23)5-4-6-15(18)24)10-16-19(13)26-20(25-16)17-11-21(28-27-17)7-2-1-3-8-21/h4-6,9-11,27H,1-3,7-8H2,(H,25,26)
InChIKeyWPBRVNIUIDBJNI-UHFFFAOYSA-N
XLogP5.74
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.84
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[7-Trifluoromethyl-5-(2-trifluoromethyl-phenyl)-1H-benzimidazol-2-yl]-1-oxa-2-aza-spiro[4.5]dec-2-ene
CID 135883253
3-[5-(2-Chloro-phenyl)-7-trifluoromethyl-1H-benzimidazol-2-yl]-1-oxa-2-aza-spiro[4.5]dec-2-ene
CID 135883255
3-[5-(2-Fluoro-6-trifluoromethylphenyl)-1H-benzimidazol-2-yl]-1-oxa-2-aza-spiro[4.5]dec-2-ene
CID 135883308
8,8-Difluoro-3-[5-(2-trifluoromethylphenyl)-1H-benzimidazol-2-yl]-1-oxa-2-aza-spiro[4.5]dec-2-ene
CID 135883315
2-[2-[2-[(E)-2-(4-chlorophenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
CID 24759485
3-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
CID 135883249
3-[5-(2,6-Difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
CID 135883252
3-[7-Chloro-5-(2-trifluoromethyl-phenyl)-1H-benzimidazol-2-yl]-1,8-dioxa-2-aza-spiro[4.5]dec-2-ene
CID 135883259
3-[5-(2-Chlorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-aza-spiro[4.5]dec-2-ene
CID 135883271
3-[5-(2-Fluorophenyl)-7-trifluoromethyl-1H-benzimidazol-2-yl]-1-oxa-2-aza-spiro[4.5]dec-2-ene
CID 135883279
3-[5-(2-Trifluoromethyl-phenyl)-1h-benzimidazol-2-yl]-1-oxa-2-aza-spiro[4.5]dec-2-ene
CID 135883307
3-[7-Chloro-5-(2-trifluoromethylphenyl)-1H-benzimidazol-2-yl]-1-oxa-2-aza-spiro[4.5]dec-2-ene
CID 135938482

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene?
The IUPAC name of 3-[4-chloro-6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene (CID 90893428) is 3-[4-chloro-6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene.
What is the SMILES notation for 3-[4-chloro-6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene?
The canonical SMILES for 3-[4-chloro-6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene is Fc1cccc(F)c1-c1cc(Cl)c2nc(C3=CC4(CCCCC4)ON3)[nH]c2c1.
What is the InChIKey of 3-[4-chloro-6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene?
The InChIKey is WPBRVNIUIDBJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O/c22-13-9-12(18-14(23)5-4-6-15(18)24)10-16-19(13)26-20(25-16)17-11-21(28-27-17)7-2-1-3-8-21/h4-6,9-11,27H,1-3,7-8H2,(H,25,26).
What are the key properties of 3-[4-chloro-6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene?
3-[4-chloro-6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene has a molecular weight of 401.84 g/mol, XLogP of 5.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene is sourced from PubChem (CID 90893428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).