ethyl (1-ethyl-6,8-difluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl) carbonate

C18H21F2N3O4 — CID 70471151

IUPACethyl (1-ethyl-6,8-difluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl) carbonate
SMILESCCOC(=O)Oc1cn(CC)c2c(F)c(N3CCNCC3)c(F)cc2c1=O
InChIInChI=1S/C18H21F2N3O4/c1-3-22-10-13(27-18(25)26-4-2)17(24)11-9-12(19)16(14(20)15(11)22)23-7-5-21-6-8-23/h9-10,21H,3-8H2,1-2H3
InChIKeyRSNSHTGFKUAAID-UHFFFAOYSA-N
MW381.38 g/mol
LogP2.24
Rot. Bonds4

About ethyl (1-ethyl-6,8-difluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl) carbonate

ethyl (1-ethyl-6,8-difluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl) carbonate (PubChem CID 70471151) has the molecular formula C18H21F2N3O4 and a molecular weight of 381.38 g/mol. Its IUPAC name is ethyl (1-ethyl-6,8-difluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl) carbonate.

Molecular Properties

Compound Nameethyl (1-ethyl-6,8-difluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl) carbonate
PubChem CID70471151
Molecular FormulaC18H21F2N3O4
Molecular Weight381.38 g/mol
Exact Mass381.15
IUPAC Nameethyl (1-ethyl-6,8-difluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl) carbonate
SMILESCCOC(=O)Oc1cn(CC)c2c(F)c(N3CCNCC3)c(F)cc2c1=O
InChIInChI=1S/C18H21F2N3O4/c1-3-22-10-13(27-18(25)26-4-2)17(24)11-9-12(19)16(14(20)15(11)22)23-7-5-21-6-8-23/h9-10,21H,3-8H2,1-2H3
InChIKeyRSNSHTGFKUAAID-UHFFFAOYSA-N
XLogP2.24
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (1-ethyl-6,8-difluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl) carbonate with MolForge

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Launch Full Analysis

Related Compounds

7-(1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 13422055
[6,8-difluoro-1-(4-methylphenyl)-4-oxo-7-piperazin-1-ylquinolin-3-yl] hydrogen carbonate
CID 70471737
6,8-difluoro-4-oxo-7-piperazin-1-yl-1-tetradecylquinoline-3-carboxylic acid
CID 56696331
ethyl [1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] carbonate
CID 70471245
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3948
(1-ethyl-6,7,8-trifluoro-4-oxoquinolin-3-yl) propanoate
CID 175393794
[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 87795090
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 66842758
ethyl 1-ethyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate
CID 167438441
7-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 15595862
[7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67938730
ethyl 1-ethyl-6,8-difluoro-7-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-4-oxoquinoline-3-carboxylate
CID 102156251

Frequently Asked Questions

What is the IUPAC name of ethyl (1-ethyl-6,8-difluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl) carbonate?
The IUPAC name of ethyl (1-ethyl-6,8-difluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl) carbonate (CID 70471151) is ethyl (1-ethyl-6,8-difluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl) carbonate.
What is the SMILES notation for ethyl (1-ethyl-6,8-difluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl) carbonate?
The canonical SMILES for ethyl (1-ethyl-6,8-difluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl) carbonate is CCOC(=O)Oc1cn(CC)c2c(F)c(N3CCNCC3)c(F)cc2c1=O.
What is the InChIKey of ethyl (1-ethyl-6,8-difluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl) carbonate?
The InChIKey is RSNSHTGFKUAAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O4/c1-3-22-10-13(27-18(25)26-4-2)17(24)11-9-12(19)16(14(20)15(11)22)23-7-5-21-6-8-23/h9-10,21H,3-8H2,1-2H3.
What are the key properties of ethyl (1-ethyl-6,8-difluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl) carbonate?
ethyl (1-ethyl-6,8-difluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl) carbonate has a molecular weight of 381.38 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1-ethyl-6,8-difluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl) carbonate is sourced from PubChem (CID 70471151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).