6-fluoro-1-(2-fluoroethyl)-8-methyl-4-oxo-7-propan-2-ylquinoline-3-carboxylic acid

C16H17F2NO3 — CID 58277198

IUPAC6-fluoro-1-(2-fluoroethyl)-8-methyl-4-oxo-7-propan-2-ylquinoline-3-carboxylic acid
SMILESCc1c(C(C)C)c(F)cc2c(=O)c(C(=O)O)cn(CCF)c12
InChIInChI=1S/C16H17F2NO3/c1-8(2)13-9(3)14-10(6-12(13)18)15(20)11(16(21)22)7-19(14)5-4-17/h6-8H,4-5H2,1-3H3,(H,21,22)
InChIKeyNCCKEMPLRIDDOZ-UHFFFAOYSA-N
MW309.31 g/mol
LogP3.24
Rot. Bonds4

About 6-fluoro-1-(2-fluoroethyl)-8-methyl-4-oxo-7-propan-2-ylquinoline-3-carboxylic acid

6-fluoro-1-(2-fluoroethyl)-8-methyl-4-oxo-7-propan-2-ylquinoline-3-carboxylic acid (PubChem CID 58277198) has the molecular formula C16H17F2NO3 and a molecular weight of 309.31 g/mol. Its IUPAC name is 6-fluoro-1-(2-fluoroethyl)-8-methyl-4-oxo-7-propan-2-ylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-1-(2-fluoroethyl)-8-methyl-4-oxo-7-propan-2-ylquinoline-3-carboxylic acid
PubChem CID58277198
Molecular FormulaC16H17F2NO3
Molecular Weight309.31 g/mol
Exact Mass309.12
IUPAC Name6-fluoro-1-(2-fluoroethyl)-8-methyl-4-oxo-7-propan-2-ylquinoline-3-carboxylic acid
SMILESCc1c(C(C)C)c(F)cc2c(=O)c(C(=O)O)cn(CCF)c12
InChIInChI=1S/C16H17F2NO3/c1-8(2)13-9(3)14-10(6-12(13)18)15(20)11(16(21)22)7-19(14)5-4-17/h6-8H,4-5H2,1-3H3,(H,21,22)
InChIKeyNCCKEMPLRIDDOZ-UHFFFAOYSA-N
XLogP3.24
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3357
6,8-difluoro-1-(2-fluoroethyl)-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid
CID 19908251
7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid
CID 19992246
7-(8-amino-6-azaspiro[3.4]octan-6-yl)-6,8-difluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid
CID 22417198
1-[2-(dimethylamino)ethyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 82251641
1-butan-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 82252176
6,7,8-trifluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 22840174
1-(2-carbamoyloxyethyl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 21460303
1-ethyl-6-fluoro-7-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 69019500
7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-1-(2-fluoroethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 10472289
7-(4,7-diazaspiro[2.5]octan-7-yl)-1-ethyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 22417226
7-ethoxy-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 171060805

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-(2-fluoroethyl)-8-methyl-4-oxo-7-propan-2-ylquinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-1-(2-fluoroethyl)-8-methyl-4-oxo-7-propan-2-ylquinoline-3-carboxylic acid (CID 58277198) is 6-fluoro-1-(2-fluoroethyl)-8-methyl-4-oxo-7-propan-2-ylquinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-1-(2-fluoroethyl)-8-methyl-4-oxo-7-propan-2-ylquinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-1-(2-fluoroethyl)-8-methyl-4-oxo-7-propan-2-ylquinoline-3-carboxylic acid is Cc1c(C(C)C)c(F)cc2c(=O)c(C(=O)O)cn(CCF)c12.
What is the InChIKey of 6-fluoro-1-(2-fluoroethyl)-8-methyl-4-oxo-7-propan-2-ylquinoline-3-carboxylic acid?
The InChIKey is NCCKEMPLRIDDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO3/c1-8(2)13-9(3)14-10(6-12(13)18)15(20)11(16(21)22)7-19(14)5-4-17/h6-8H,4-5H2,1-3H3,(H,21,22).
What are the key properties of 6-fluoro-1-(2-fluoroethyl)-8-methyl-4-oxo-7-propan-2-ylquinoline-3-carboxylic acid?
6-fluoro-1-(2-fluoroethyl)-8-methyl-4-oxo-7-propan-2-ylquinoline-3-carboxylic acid has a molecular weight of 309.31 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-(2-fluoroethyl)-8-methyl-4-oxo-7-propan-2-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 58277198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).