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

C19H19FN4O6 — CID 118714077

IUPACethyl 6-fluoro-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)c2ccc(F)cc2c1=O
InChIInChI=1S/C19H19FN4O6/c1-3-30-19(27)15-10-22(16-5-4-12(20)6-14(16)18(15)26)8-13(25)9-23-11(2)21-7-17(23)24(28)29/h4-7,10,13,25H,3,8-9H2,1-2H3
InChIKeyUFTUNGILFNTWOO-UHFFFAOYSA-N
MW418.38 g/mol
LogP1.79
Rot. Bonds7

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

ethyl 6-fluoro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate (PubChem CID 118714077) has the molecular formula C19H19FN4O6 and a molecular weight of 418.38 g/mol. Its IUPAC name is ethyl 6-fluoro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate
PubChem CID118714077
Molecular FormulaC19H19FN4O6
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Nameethyl 6-fluoro-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)c2ccc(F)cc2c1=O
InChIInChI=1S/C19H19FN4O6/c1-3-30-19(27)15-10-22(16-5-4-12(20)6-14(16)18(15)26)8-13(25)9-23-11(2)21-7-17(23)24(28)29/h4-7,10,13,25H,3,8-9H2,1-2H3
InChIKeyUFTUNGILFNTWOO-UHFFFAOYSA-N
XLogP1.79
TPSA129.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 51.79
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate (CID 118714077) is ethyl 6-fluoro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-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)c2ccc(F)cc2c1=O.
What is the InChIKey of ethyl 6-fluoro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate?
The InChIKey is UFTUNGILFNTWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O6/c1-3-30-19(27)15-10-22(16-5-4-12(20)6-14(16)18(15)26)8-13(25)9-23-11(2)21-7-17(23)24(28)29/h4-7,10,13,25H,3,8-9H2,1-2H3.
What are the key properties of ethyl 6-fluoro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate?
ethyl 6-fluoro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 418.38 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 118714077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).