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

C21H18ClF2N3O — CID 135883270

IUPAC3-[4-chloro-6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
SMILESFc1cccc(F)c1-c1cc(Cl)c2nc(C3=NOC4(CCCCC4)C3)[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/h4-6,9-10H,1-3,7-8,11H2,(H,25,26)
InChIKeyMVYLLDYNCCEEPV-UHFFFAOYSA-N
MW401.84 g/mol
LogP5.99
Rot. Bonds2

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

3-[4-chloro-6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene (PubChem CID 135883270) 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-2-ene.

Molecular Properties

Compound Name3-[4-chloro-6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
PubChem CID135883270
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-2-ene
SMILESFc1cccc(F)c1-c1cc(Cl)c2nc(C3=NOC4(CCCCC4)C3)[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/h4-6,9-10H,1-3,7-8,11H2,(H,25,26)
InChIKeyMVYLLDYNCCEEPV-UHFFFAOYSA-N
XLogP5.99
TPSA50.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.84
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-2-ene?
The IUPAC name of 3-[4-chloro-6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene (CID 135883270) is 3-[4-chloro-6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-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-2-ene?
The canonical SMILES for 3-[4-chloro-6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene is Fc1cccc(F)c1-c1cc(Cl)c2nc(C3=NOC4(CCCCC4)C3)[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-2-ene?
The InChIKey is MVYLLDYNCCEEPV-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/h4-6,9-10H,1-3,7-8,11H2,(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-2-ene?
3-[4-chloro-6-(2,6-difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene has a molecular weight of 401.84 g/mol, XLogP of 5.99, 2 rotatable bonds, 1 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-2-ene is sourced from PubChem (CID 135883270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).