8-(3-chloro-4-fluorobenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

C17H18ClFN2O4 — CID 72863029

IUPAC8-(3-chloro-4-fluorobenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCN1C(=O)CC(C(=O)O)C12CCN(C(=O)c1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C17H18ClFN2O4/c1-20-14(22)9-11(16(24)25)17(20)4-6-21(7-5-17)15(23)10-2-3-13(19)12(18)8-10/h2-3,8,11H,4-7,9H2,1H3,(H,24,25)
InChIKeyVLXZEWFYKJWACR-UHFFFAOYSA-N
MW368.79 g/mol
LogP2.02
Rot. Bonds2

About 8-(3-chloro-4-fluorobenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

8-(3-chloro-4-fluorobenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 72863029) has the molecular formula C17H18ClFN2O4 and a molecular weight of 368.79 g/mol. Its IUPAC name is 8-(3-chloro-4-fluorobenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name8-(3-chloro-4-fluorobenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
PubChem CID72863029
Molecular FormulaC17H18ClFN2O4
Molecular Weight368.79 g/mol
Exact Mass368.09
IUPAC Name8-(3-chloro-4-fluorobenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCN1C(=O)CC(C(=O)O)C12CCN(C(=O)c1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C17H18ClFN2O4/c1-20-14(22)9-11(16(24)25)17(20)4-6-21(7-5-17)15(23)10-2-3-13(19)12(18)8-10/h2-3,8,11H,4-7,9H2,1H3,(H,24,25)
InChIKeyVLXZEWFYKJWACR-UHFFFAOYSA-N
XLogP2.02
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.79
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-4-fluorobenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of 8-(3-chloro-4-fluorobenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 72863029) is 8-(3-chloro-4-fluorobenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for 8-(3-chloro-4-fluorobenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for 8-(3-chloro-4-fluorobenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is CN1C(=O)CC(C(=O)O)C12CCN(C(=O)c1ccc(F)c(Cl)c1)CC2.
What is the InChIKey of 8-(3-chloro-4-fluorobenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is VLXZEWFYKJWACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O4/c1-20-14(22)9-11(16(24)25)17(20)4-6-21(7-5-17)15(23)10-2-3-13(19)12(18)8-10/h2-3,8,11H,4-7,9H2,1H3,(H,24,25).
What are the key properties of 8-(3-chloro-4-fluorobenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
8-(3-chloro-4-fluorobenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 368.79 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-4-fluorobenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 72863029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).