cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

C21H25ClFNO3 — CID 17060628

IUPACcyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OC2CCCCCCC2)C(c2c(F)cccc2Cl)CC(=O)N1
InChIInChI=1S/C21H25ClFNO3/c1-13-19(21(26)27-14-8-5-3-2-4-6-9-14)15(12-18(25)24-13)20-16(22)10-7-11-17(20)23/h7,10-11,14-15H,2-6,8-9,12H2,1H3,(H,24,25)
InChIKeyYZLLLXHVHGREGS-UHFFFAOYSA-N
MW393.89 g/mol
LogP5.01
Rot. Bonds3

About cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 17060628) has the molecular formula C21H25ClFNO3 and a molecular weight of 393.89 g/mol. Its IUPAC name is cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Namecyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID17060628
Molecular FormulaC21H25ClFNO3
Molecular Weight393.89 g/mol
Exact Mass393.15
IUPAC Namecyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OC2CCCCCCC2)C(c2c(F)cccc2Cl)CC(=O)N1
InChIInChI=1S/C21H25ClFNO3/c1-13-19(21(26)27-14-8-5-3-2-4-6-9-14)15(12-18(25)24-13)20-16(22)10-7-11-17(20)23/h7,10-11,14-15H,2-6,8-9,12H2,1H3,(H,24,25)
InChIKeyYZLLLXHVHGREGS-UHFFFAOYSA-N
XLogP5.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.89
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 17060628) is cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is CC1=C(C(=O)OC2CCCCCCC2)C(c2c(F)cccc2Cl)CC(=O)N1.
What is the InChIKey of cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is YZLLLXHVHGREGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFNO3/c1-13-19(21(26)27-14-8-5-3-2-4-6-9-14)15(12-18(25)24-13)20-16(22)10-7-11-17(20)23/h7,10-11,14-15H,2-6,8-9,12H2,1H3,(H,24,25).
What are the key properties of cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 393.89 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 17060628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).