6-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid

C18H18BrNO4 — CID 120684556

IUPAC6-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1cc(Br)cc2cc(C(=O)N3CCC4(CC3)CC4C(=O)O)oc12
InChIInChI=1S/C18H18BrNO4/c1-10-6-12(19)7-11-8-14(24-15(10)11)16(21)20-4-2-18(3-5-20)9-13(18)17(22)23/h6-8,13H,2-5,9H2,1H3,(H,22,23)
InChIKeyTTZFLLPUGUGZMC-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.83
Rot. Bonds2

About 6-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid

6-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 120684556) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is 6-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID120684556
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name6-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1cc(Br)cc2cc(C(=O)N3CCC4(CC3)CC4C(=O)O)oc12
InChIInChI=1S/C18H18BrNO4/c1-10-6-12(19)7-11-8-14(24-15(10)11)16(21)20-4-2-18(3-5-20)9-13(18)17(22)23/h6-8,13H,2-5,9H2,1H3,(H,22,23)
InChIKeyTTZFLLPUGUGZMC-UHFFFAOYSA-N
XLogP3.83
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid with MolForge

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Related Compounds

1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 120689208
1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylic acid
CID 120684604
6-(5-bromo-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175453
6-(2,5-dimethylfuran-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175577
6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174873
(2R)-6-(5-methylfuran-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 129469595
6-[5-(methoxymethyl)furan-2-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175089
(2R)-6-[5-(methoxymethyl)furan-2-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 129467286
6-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119128069
6-(5-methyl-1,2-oxazole-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119136491
(2R)-6-(4-fluoro-2-methylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 129469820
3-[1-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]propanoic acid
CID 120689675

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid (CID 120684556) is 6-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid is Cc1cc(Br)cc2cc(C(=O)N3CCC4(CC3)CC4C(=O)O)oc12.
What is the InChIKey of 6-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is TTZFLLPUGUGZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-10-6-12(19)7-11-8-14(24-15(10)11)16(21)20-4-2-18(3-5-20)9-13(18)17(22)23/h6-8,13H,2-5,9H2,1H3,(H,22,23).
What are the key properties of 6-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
6-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 392.25 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 120684556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).