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

C22H21F2N3O2 — CID 135883318

IUPAC3-[6-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
SMILESFC(F)Oc1ccccc1-c1ccc2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1
InChIInChI=1S/C22H21F2N3O2/c23-21(24)28-19-7-3-2-6-15(19)14-8-9-16-17(12-14)26-20(25-16)18-13-22(29-27-18)10-4-1-5-11-22/h2-3,6-9,12,21H,1,4-5,10-11,13H2,(H,25,26)
InChIKeyDWNAAHJEEYOYCW-UHFFFAOYSA-N
MW397.43 g/mol
LogP5.66
Rot. Bonds4

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

3-[6-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene (PubChem CID 135883318) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-[6-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name3-[6-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
PubChem CID135883318
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name3-[6-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
SMILESFC(F)Oc1ccccc1-c1ccc2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1
InChIInChI=1S/C22H21F2N3O2/c23-21(24)28-19-7-3-2-6-15(19)14-8-9-16-17(12-14)26-20(25-16)18-13-22(29-27-18)10-4-1-5-11-22/h2-3,6-9,12,21H,1,4-5,10-11,13H2,(H,25,26)
InChIKeyDWNAAHJEEYOYCW-UHFFFAOYSA-N
XLogP5.66
TPSA59.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.43
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
The IUPAC name of 3-[6-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene (CID 135883318) is 3-[6-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene.
What is the SMILES notation for 3-[6-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
The canonical SMILES for 3-[6-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene is FC(F)Oc1ccccc1-c1ccc2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1.
What is the InChIKey of 3-[6-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
The InChIKey is DWNAAHJEEYOYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c23-21(24)28-19-7-3-2-6-15(19)14-8-9-16-17(12-14)26-20(25-16)18-13-22(29-27-18)10-4-1-5-11-22/h2-3,6-9,12,21H,1,4-5,10-11,13H2,(H,25,26).
What are the key properties of 3-[6-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
3-[6-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene has a molecular weight of 397.43 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene is sourced from PubChem (CID 135883318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).