5,6,7-trifluoro-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate

C15H11F3NO4- — CID 86616056

IUPAC5,6,7-trifluoro-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate
SMILESO=C([O-])c1cn(C2CCOCC2)c2cc(F)c(F)c(F)c2c1=O
InChIInChI=1S/C15H12F3NO4/c16-9-5-10-11(13(18)12(9)17)14(20)8(15(21)22)6-19(10)7-1-3-23-4-2-7/h5-7H,1-4H2,(H,21,22)/p-1
InChIKeyGYOQWPIRZITTQP-UHFFFAOYSA-M
MW326.25 g/mol
LogP1.13
Rot. Bonds2

About 5,6,7-trifluoro-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate

5,6,7-trifluoro-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate (PubChem CID 86616056) has the molecular formula C15H11F3NO4- and a molecular weight of 326.25 g/mol. Its IUPAC name is 5,6,7-trifluoro-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Name5,6,7-trifluoro-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate
PubChem CID86616056
Molecular FormulaC15H11F3NO4-
Molecular Weight326.25 g/mol
Exact Mass326.06
IUPAC Name5,6,7-trifluoro-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate
SMILESO=C([O-])c1cn(C2CCOCC2)c2cc(F)c(F)c(F)c2c1=O
InChIInChI=1S/C15H12F3NO4/c16-9-5-10-11(13(18)12(9)17)14(20)8(15(21)22)6-19(10)7-1-3-23-4-2-7/h5-7H,1-4H2,(H,21,22)/p-1
InChIKeyGYOQWPIRZITTQP-UHFFFAOYSA-M
XLogP1.13
TPSA71.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

difluoroboranyl 1-cyclopropyl-6,7-difluoro-5-methyl-4-oxoquinoline-3-carboxylate
CID 59342464
7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 19807250
1-cyclopropyl-5,6-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14880213
5-chloro-1-cyclopropyl-6,7-dihydroxy-4-oxoquinoline-3-carboxylic acid
CID 86732837
3-acetyl-1-cyclopropyl-6,7-difluoroquinolin-4-one
CID 59099816
(2R)-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 6921683
1-cyclopropyl-6,8-difluoro-5-methyl-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid
CID 14651197
5-bromo-1-cyclopropyl-7,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 19379734
propyl 1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 155405950
6-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylic acid
CID 22277610
5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxan-4-yl)-2-oxopyridine-4-carboxylic acid
CID 166147709
7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 14896587

Frequently Asked Questions

What is the IUPAC name of 5,6,7-trifluoro-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of 5,6,7-trifluoro-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate (CID 86616056) is 5,6,7-trifluoro-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for 5,6,7-trifluoro-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for 5,6,7-trifluoro-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate is O=C([O-])c1cn(C2CCOCC2)c2cc(F)c(F)c(F)c2c1=O.
What is the InChIKey of 5,6,7-trifluoro-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate?
The InChIKey is GYOQWPIRZITTQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12F3NO4/c16-9-5-10-11(13(18)12(9)17)14(20)8(15(21)22)6-19(10)7-1-3-23-4-2-7/h5-7H,1-4H2,(H,21,22)/p-1.
What are the key properties of 5,6,7-trifluoro-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate?
5,6,7-trifluoro-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate has a molecular weight of 326.25 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trifluoro-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 86616056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).