ethyl 2-cyclopropyl-5,6,8-trifluoro-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate

C19H20F3N3O3 — CID 70440373

IUPACethyl 2-cyclopropyl-5,6,8-trifluoro-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)[nH]c2c(F)c(N3CCNCC3)c(F)c(F)c2c1=O
InChIInChI=1S/C19H20F3N3O3/c1-2-28-19(27)11-15(9-3-4-9)24-16-10(18(11)26)12(20)13(21)17(14(16)22)25-7-5-23-6-8-25/h9,23H,2-8H2,1H3,(H,24,26)
InChIKeyFGMAURLBEJWXCG-UHFFFAOYSA-N
MW395.38 g/mol
LogP2.41
Rot. Bonds4

About ethyl 2-cyclopropyl-5,6,8-trifluoro-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate

ethyl 2-cyclopropyl-5,6,8-trifluoro-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate (PubChem CID 70440373) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is ethyl 2-cyclopropyl-5,6,8-trifluoro-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyclopropyl-5,6,8-trifluoro-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate
PubChem CID70440373
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC Nameethyl 2-cyclopropyl-5,6,8-trifluoro-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)[nH]c2c(F)c(N3CCNCC3)c(F)c(F)c2c1=O
InChIInChI=1S/C19H20F3N3O3/c1-2-28-19(27)11-15(9-3-4-9)24-16-10(18(11)26)12(20)13(21)17(14(16)22)25-7-5-23-6-8-25/h9,23H,2-8H2,1H3,(H,24,26)
InChIKeyFGMAURLBEJWXCG-UHFFFAOYSA-N
XLogP2.41
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze ethyl 2-cyclopropyl-5,6,8-trifluoro-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-cyclopropyl-5,6-difluoro-4-oxo-1H-quinoline-3-carboxylate
CID 50942302
ethyl 1-ethyl-6-fluoro-2-methyl-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylate
CID 14664850
ethyl 4,5,6-trifluoro-3-oxo-1,2-dihydroindazole-7-carboxylate
CID 45140710
ethyl 6-fluoro-8-methoxy-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 10001442
ethyl 6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 10249018
diethyl 1-cyclopropyl-5,7,8-trifluoro-4-oxoquinoline-3,6-dicarboxylate
CID 10524013
ethyl 6,8-bis(2,2-difluoroethyl)-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate
CID 70500124
ethyl 2,4-dimethyl-6-piperidin-4-ylpyrimidine-5-carboxylate
CID 140688887
ethyl 1-cyclohexyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylate
CID 46947192
ethyl (1-ethyl-6,8-difluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl) carbonate
CID 70471151
ethyl 2-piperazin-1-yl-4-propan-2-yl-1,3-thiazole-5-carboxylate
CID 57037408
ethyl 5-piperazin-1-ylpyrimidine-2-carboxylate
CID 90194836

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopropyl-5,6,8-trifluoro-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 2-cyclopropyl-5,6,8-trifluoro-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate (CID 70440373) is ethyl 2-cyclopropyl-5,6,8-trifluoro-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-cyclopropyl-5,6,8-trifluoro-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-cyclopropyl-5,6,8-trifluoro-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate is CCOC(=O)c1c(C2CC2)[nH]c2c(F)c(N3CCNCC3)c(F)c(F)c2c1=O.
What is the InChIKey of ethyl 2-cyclopropyl-5,6,8-trifluoro-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate?
The InChIKey is FGMAURLBEJWXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c1-2-28-19(27)11-15(9-3-4-9)24-16-10(18(11)26)12(20)13(21)17(14(16)22)25-7-5-23-6-8-25/h9,23H,2-8H2,1H3,(H,24,26).
What are the key properties of ethyl 2-cyclopropyl-5,6,8-trifluoro-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate?
ethyl 2-cyclopropyl-5,6,8-trifluoro-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate has a molecular weight of 395.38 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopropyl-5,6,8-trifluoro-4-oxo-7-piperazin-1-yl-1H-quinoline-3-carboxylate is sourced from PubChem (CID 70440373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).