ethyl 6,7-difluoro-4-oxo-1-pentan-3-ylcinnoline-3-carboxylate

C16H18F2N2O3 — CID 23117840

IUPACethyl 6,7-difluoro-4-oxo-1-pentan-3-ylcinnoline-3-carboxylate
SMILESCCOC(=O)c1nn(C(CC)CC)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C16H18F2N2O3/c1-4-9(5-2)20-13-8-12(18)11(17)7-10(13)15(21)14(19-20)16(22)23-6-3/h7-9H,4-6H2,1-3H3
InChIKeyLZOMUXGAMJFECA-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.21
Rot. Bonds5

About ethyl 6,7-difluoro-4-oxo-1-pentan-3-ylcinnoline-3-carboxylate

ethyl 6,7-difluoro-4-oxo-1-pentan-3-ylcinnoline-3-carboxylate (PubChem CID 23117840) has the molecular formula C16H18F2N2O3 and a molecular weight of 324.33 g/mol. Its IUPAC name is ethyl 6,7-difluoro-4-oxo-1-pentan-3-ylcinnoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-difluoro-4-oxo-1-pentan-3-ylcinnoline-3-carboxylate
PubChem CID23117840
Molecular FormulaC16H18F2N2O3
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Nameethyl 6,7-difluoro-4-oxo-1-pentan-3-ylcinnoline-3-carboxylate
SMILESCCOC(=O)c1nn(C(CC)CC)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C16H18F2N2O3/c1-4-9(5-2)20-13-8-12(18)11(17)7-10(13)15(21)14(19-20)16(22)23-6-3/h7-9H,4-6H2,1-3H3
InChIKeyLZOMUXGAMJFECA-UHFFFAOYSA-N
XLogP3.21
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 6,7-difluoro-4-oxo-1-pentan-3-ylcinnoline-3-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 ethyl 6,7-difluoro-4-oxo-1-pentan-3-ylcinnoline-3-carboxylate?
The IUPAC name of ethyl 6,7-difluoro-4-oxo-1-pentan-3-ylcinnoline-3-carboxylate (CID 23117840) is ethyl 6,7-difluoro-4-oxo-1-pentan-3-ylcinnoline-3-carboxylate.
What is the SMILES notation for ethyl 6,7-difluoro-4-oxo-1-pentan-3-ylcinnoline-3-carboxylate?
The canonical SMILES for ethyl 6,7-difluoro-4-oxo-1-pentan-3-ylcinnoline-3-carboxylate is CCOC(=O)c1nn(C(CC)CC)c2cc(F)c(F)cc2c1=O.
What is the InChIKey of ethyl 6,7-difluoro-4-oxo-1-pentan-3-ylcinnoline-3-carboxylate?
The InChIKey is LZOMUXGAMJFECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O3/c1-4-9(5-2)20-13-8-12(18)11(17)7-10(13)15(21)14(19-20)16(22)23-6-3/h7-9H,4-6H2,1-3H3.
What are the key properties of ethyl 6,7-difluoro-4-oxo-1-pentan-3-ylcinnoline-3-carboxylate?
ethyl 6,7-difluoro-4-oxo-1-pentan-3-ylcinnoline-3-carboxylate has a molecular weight of 324.33 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-difluoro-4-oxo-1-pentan-3-ylcinnoline-3-carboxylate is sourced from PubChem (CID 23117840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).