4'-[6-(2-methyltetrazol-5-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one

C22H20N6O2 — CID 25211875

IUPAC4'-[6-(2-methyltetrazol-5-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one
SMILESCn1nnc(-c2ccc3nc(C4CCC5(CC4)OC(=O)c4ccccc45)[nH]c3c2)n1
InChIInChI=1S/C22H20N6O2/c1-28-26-20(25-27-28)14-6-7-17-18(12-14)24-19(23-17)13-8-10-22(11-9-13)16-5-3-2-4-15(16)21(29)30-22/h2-7,12-13H,8-11H2,1H3,(H,23,24)
InChIKeyQDWQZAOLQXFPAV-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.48
Rot. Bonds2

About 4'-[6-(2-methyltetrazol-5-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one

4'-[6-(2-methyltetrazol-5-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one (PubChem CID 25211875) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 4'-[6-(2-methyltetrazol-5-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name4'-[6-(2-methyltetrazol-5-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one
PubChem CID25211875
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name4'-[6-(2-methyltetrazol-5-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one
SMILESCn1nnc(-c2ccc3nc(C4CCC5(CC4)OC(=O)c4ccccc45)[nH]c3c2)n1
InChIInChI=1S/C22H20N6O2/c1-28-26-20(25-27-28)14-6-7-17-18(12-14)24-19(23-17)13-8-10-22(11-9-13)16-5-3-2-4-15(16)21(29)30-22/h2-7,12-13H,8-11H2,1H3,(H,23,24)
InChIKeyQDWQZAOLQXFPAV-UHFFFAOYSA-N
XLogP3.48
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4'-[6-(2-methyltetrazol-5-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
The IUPAC name of 4'-[6-(2-methyltetrazol-5-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one (CID 25211875) is 4'-[6-(2-methyltetrazol-5-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one.
What is the SMILES notation for 4'-[6-(2-methyltetrazol-5-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
The canonical SMILES for 4'-[6-(2-methyltetrazol-5-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one is Cn1nnc(-c2ccc3nc(C4CCC5(CC4)OC(=O)c4ccccc45)[nH]c3c2)n1.
What is the InChIKey of 4'-[6-(2-methyltetrazol-5-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
The InChIKey is QDWQZAOLQXFPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-28-26-20(25-27-28)14-6-7-17-18(12-14)24-19(23-17)13-8-10-22(11-9-13)16-5-3-2-4-15(16)21(29)30-22/h2-7,12-13H,8-11H2,1H3,(H,23,24).
What are the key properties of 4'-[6-(2-methyltetrazol-5-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
4'-[6-(2-methyltetrazol-5-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one has a molecular weight of 400.44 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-[6-(2-methyltetrazol-5-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one is sourced from PubChem (CID 25211875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).