6-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C23H24FNO3 — CID 119174992

IUPAC6-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1ccc(-c2ccc(C(=O)N3CCC4(CC3)CC4C(=O)O)c(F)c2)cc1C
InChIInChI=1S/C23H24FNO3/c1-14-3-4-16(11-15(14)2)17-5-6-18(20(24)12-17)21(26)25-9-7-23(8-10-25)13-19(23)22(27)28/h3-6,11-12,19H,7-10,13H2,1-2H3,(H,27,28)
InChIKeyGNMVYKGHRRMFNB-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.44
Rot. Bonds3

About 6-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119174992) has the molecular formula C23H24FNO3 and a molecular weight of 381.45 g/mol. Its IUPAC name is 6-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119174992
Molecular FormulaC23H24FNO3
Molecular Weight381.45 g/mol
Exact Mass381.17
IUPAC Name6-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1ccc(-c2ccc(C(=O)N3CCC4(CC3)CC4C(=O)O)c(F)c2)cc1C
InChIInChI=1S/C23H24FNO3/c1-14-3-4-16(11-15(14)2)17-5-6-18(20(24)12-17)21(26)25-9-7-23(8-10-25)13-19(23)22(27)28/h3-6,11-12,19H,7-10,13H2,1-2H3,(H,27,28)
InChIKeyGNMVYKGHRRMFNB-UHFFFAOYSA-N
XLogP4.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119174992) is 6-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is Cc1ccc(-c2ccc(C(=O)N3CCC4(CC3)CC4C(=O)O)c(F)c2)cc1C.
What is the InChIKey of 6-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is GNMVYKGHRRMFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO3/c1-14-3-4-16(11-15(14)2)17-5-6-18(20(24)12-17)21(26)25-9-7-23(8-10-25)13-19(23)22(27)28/h3-6,11-12,19H,7-10,13H2,1-2H3,(H,27,28).
What are the key properties of 6-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 381.45 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119174992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).