ethyl 5,6-diamino-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate

C15H15ClFN3O3 — CID 10854598

IUPACethyl 5,6-diamino-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(Cl)c(F)c(N)c(N)c2c1=O
InChIInChI=1S/C15H15ClFN3O3/c1-2-23-15(22)7-5-20(6-3-4-6)13-8(14(7)21)11(18)12(19)10(17)9(13)16/h5-6H,2-4,18-19H2,1H3
InChIKeyYDZZKNOHJGPVHL-UHFFFAOYSA-N
MW339.75 g/mol
LogP2.47
Rot. Bonds3

About ethyl 5,6-diamino-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate

ethyl 5,6-diamino-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 10854598) has the molecular formula C15H15ClFN3O3 and a molecular weight of 339.75 g/mol. Its IUPAC name is ethyl 5,6-diamino-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,6-diamino-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate
PubChem CID10854598
Molecular FormulaC15H15ClFN3O3
Molecular Weight339.75 g/mol
Exact Mass339.08
IUPAC Nameethyl 5,6-diamino-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(Cl)c(F)c(N)c(N)c2c1=O
InChIInChI=1S/C15H15ClFN3O3/c1-2-23-15(22)7-5-20(6-3-4-6)13-8(14(7)21)11(18)12(19)10(17)9(13)16/h5-6H,2-4,18-19H2,1H3
InChIKeyYDZZKNOHJGPVHL-UHFFFAOYSA-N
XLogP2.47
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.75
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,6-diamino-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 5,6-diamino-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate (CID 10854598) is ethyl 5,6-diamino-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 5,6-diamino-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 5,6-diamino-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(Cl)c(F)c(N)c(N)c2c1=O.
What is the InChIKey of ethyl 5,6-diamino-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is YDZZKNOHJGPVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3O3/c1-2-23-15(22)7-5-20(6-3-4-6)13-8(14(7)21)11(18)12(19)10(17)9(13)16/h5-6H,2-4,18-19H2,1H3.
What are the key properties of ethyl 5,6-diamino-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate?
ethyl 5,6-diamino-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 339.75 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,6-diamino-8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10854598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).