ethyl 6,8-difluoro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate

C19H18F2N4O6 — CID 118714075

IUPACethyl 6,8-difluoro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC(O)Cn2c([N+](=O)[O-])cnc2C)c2c(F)cc(F)cc2c1=O
InChIInChI=1S/C19H18F2N4O6/c1-3-31-19(28)14-9-23(17-13(18(14)27)4-11(20)5-15(17)21)7-12(26)8-24-10(2)22-6-16(24)25(29)30/h4-6,9,12,26H,3,7-8H2,1-2H3
InChIKeyFWNIPSCBFFQJOQ-UHFFFAOYSA-N
MW436.37 g/mol
LogP1.93
Rot. Bonds7

About ethyl 6,8-difluoro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate

ethyl 6,8-difluoro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate (PubChem CID 118714075) has the molecular formula C19H18F2N4O6 and a molecular weight of 436.37 g/mol. Its IUPAC name is ethyl 6,8-difluoro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,8-difluoro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate
PubChem CID118714075
Molecular FormulaC19H18F2N4O6
Molecular Weight436.37 g/mol
Exact Mass436.12
IUPAC Nameethyl 6,8-difluoro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC(O)Cn2c([N+](=O)[O-])cnc2C)c2c(F)cc(F)cc2c1=O
InChIInChI=1S/C19H18F2N4O6/c1-3-31-19(28)14-9-23(17-13(18(14)27)4-11(20)5-15(17)21)7-12(26)8-24-10(2)22-6-16(24)25(29)30/h4-6,9,12,26H,3,7-8H2,1-2H3
InChIKeyFWNIPSCBFFQJOQ-UHFFFAOYSA-N
XLogP1.93
TPSA129.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 6,8-difluoro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-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-difluoro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6,8-difluoro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate (CID 118714075) is ethyl 6,8-difluoro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,8-difluoro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6,8-difluoro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CC(O)Cn2c([N+](=O)[O-])cnc2C)c2c(F)cc(F)cc2c1=O.
What is the InChIKey of ethyl 6,8-difluoro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate?
The InChIKey is FWNIPSCBFFQJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O6/c1-3-31-19(28)14-9-23(17-13(18(14)27)4-11(20)5-15(17)21)7-12(26)8-24-10(2)22-6-16(24)25(29)30/h4-6,9,12,26H,3,7-8H2,1-2H3.
What are the key properties of ethyl 6,8-difluoro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate?
ethyl 6,8-difluoro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 436.37 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,8-difluoro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 118714075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).