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

C18H17FN4O6 — CID 118714069

IUPACethyl 6-fluoro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2ccc(F)cc2c1=O
InChIInChI=1S/C18H17FN4O6/c1-2-29-18(26)14-8-22(15-4-3-11(19)5-13(15)17(14)25)7-12(24)6-21-9-16(20-10-21)23(27)28/h3-5,8-10,12,24H,2,6-7H2,1H3
InChIKeySMFUOOPUOXXZDF-UHFFFAOYSA-N
MW404.35 g/mol
LogP1.48
Rot. Bonds7

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

ethyl 6-fluoro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate (PubChem CID 118714069) has the molecular formula C18H17FN4O6 and a molecular weight of 404.35 g/mol. Its IUPAC name is ethyl 6-fluoro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate
PubChem CID118714069
Molecular FormulaC18H17FN4O6
Molecular Weight404.35 g/mol
Exact Mass404.11
IUPAC Nameethyl 6-fluoro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2ccc(F)cc2c1=O
InChIInChI=1S/C18H17FN4O6/c1-2-29-18(26)14-8-22(15-4-3-11(19)5-13(15)17(14)25)7-12(24)6-21-9-16(20-10-21)23(27)28/h3-5,8-10,12,24H,2,6-7H2,1H3
InChIKeySMFUOOPUOXXZDF-UHFFFAOYSA-N
XLogP1.48
TPSA129.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 51.48
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-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate (CID 118714069) is ethyl 6-fluoro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2ccc(F)cc2c1=O.
What is the InChIKey of ethyl 6-fluoro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate?
The InChIKey is SMFUOOPUOXXZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O6/c1-2-29-18(26)14-8-22(15-4-3-11(19)5-13(15)17(14)25)7-12(24)6-21-9-16(20-10-21)23(27)28/h3-5,8-10,12,24H,2,6-7H2,1H3.
What are the key properties of ethyl 6-fluoro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate?
ethyl 6-fluoro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 404.35 g/mol, XLogP of 1.48, 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-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 118714069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).