ethyl 6,8-bis(2,2-difluoroethyl)-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate

C20H23F4N3O3 — CID 70500124

IUPACethyl 6,8-bis(2,2-difluoroethyl)-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(CC(F)F)c(N3CCNCC3)c(CC(F)F)cc2c1=O
InChIInChI=1S/C20H23F4N3O3/c1-2-30-20(29)14-10-26-17-12(9-16(23)24)18(27-5-3-25-4-6-27)11(8-15(21)22)7-13(17)19(14)28/h7,10,15-16,25H,2-6,8-9H2,1H3,(H,26,28)
InChIKeyGCTRDZAZRDOZNK-UHFFFAOYSA-N
MW429.41 g/mol
LogP2.73
Rot. Bonds7

About ethyl 6,8-bis(2,2-difluoroethyl)-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate

ethyl 6,8-bis(2,2-difluoroethyl)-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate (PubChem CID 70500124) has the molecular formula C20H23F4N3O3 and a molecular weight of 429.41 g/mol. Its IUPAC name is ethyl 6,8-bis(2,2-difluoroethyl)-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,8-bis(2,2-difluoroethyl)-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate
PubChem CID70500124
Molecular FormulaC20H23F4N3O3
Molecular Weight429.41 g/mol
Exact Mass429.17
IUPAC Nameethyl 6,8-bis(2,2-difluoroethyl)-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(CC(F)F)c(N3CCNCC3)c(CC(F)F)cc2c1=O
InChIInChI=1S/C20H23F4N3O3/c1-2-30-20(29)14-10-26-17-12(9-16(23)24)18(27-5-3-25-4-6-27)11(8-15(21)22)7-13(17)19(14)28/h7,10,15-16,25H,2-6,8-9H2,1H3,(H,26,28)
InChIKeyGCTRDZAZRDOZNK-UHFFFAOYSA-N
XLogP2.73
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 6,8-bis(2,2-difluoroethyl)-4-oxo-7-piperazin-1-yl-1H-quinoline-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 6,8-bis(2,2-difluoroethyl)-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 6,8-bis(2,2-difluoroethyl)-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate (CID 70500124) is ethyl 6,8-bis(2,2-difluoroethyl)-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,8-bis(2,2-difluoroethyl)-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 6,8-bis(2,2-difluoroethyl)-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2c(CC(F)F)c(N3CCNCC3)c(CC(F)F)cc2c1=O.
What is the InChIKey of ethyl 6,8-bis(2,2-difluoroethyl)-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate?
The InChIKey is GCTRDZAZRDOZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F4N3O3/c1-2-30-20(29)14-10-26-17-12(9-16(23)24)18(27-5-3-25-4-6-27)11(8-15(21)22)7-13(17)19(14)28/h7,10,15-16,25H,2-6,8-9H2,1H3,(H,26,28).
What are the key properties of ethyl 6,8-bis(2,2-difluoroethyl)-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate?
ethyl 6,8-bis(2,2-difluoroethyl)-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate has a molecular weight of 429.41 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,8-bis(2,2-difluoroethyl)-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate is sourced from PubChem (CID 70500124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).