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

C21H20FN3O — CID 135883249

IUPAC3-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
SMILESFc1ccccc1-c1ccc2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1
InChIInChI=1S/C21H20FN3O/c22-16-7-3-2-6-15(16)14-8-9-17-18(12-14)24-20(23-17)19-13-21(26-25-19)10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11,13H2,(H,23,24)
InChIKeyQFCFFJHDPGAXKF-UHFFFAOYSA-N
MW349.41 g/mol
LogP5.20
Rot. Bonds2

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

3-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene (PubChem CID 135883249) has the molecular formula C21H20FN3O and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name3-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
PubChem CID135883249
Molecular FormulaC21H20FN3O
Molecular Weight349.41 g/mol
Exact Mass349.16
IUPAC Name3-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
SMILESFc1ccccc1-c1ccc2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1
InChIInChI=1S/C21H20FN3O/c22-16-7-3-2-6-15(16)14-8-9-17-18(12-14)24-20(23-17)19-13-21(26-25-19)10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11,13H2,(H,23,24)
InChIKeyQFCFFJHDPGAXKF-UHFFFAOYSA-N
XLogP5.20
TPSA50.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.41
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
The IUPAC name of 3-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene (CID 135883249) is 3-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene.
What is the SMILES notation for 3-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
The canonical SMILES for 3-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene is Fc1ccccc1-c1ccc2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1.
What is the InChIKey of 3-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
The InChIKey is QFCFFJHDPGAXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O/c22-16-7-3-2-6-15(16)14-8-9-17-18(12-14)24-20(23-17)19-13-21(26-25-19)10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11,13H2,(H,23,24).
What are the key properties of 3-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
3-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene has a molecular weight of 349.41 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene is sourced from PubChem (CID 135883249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).