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

C18H16F3N3O3 — CID 19908251

IUPAC6,8-difluoro-1-(2-fluoroethyl)-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(CCF)c2c(F)c(N3CC4=C(CNC4)C3)c(F)cc2c1=O
InChIInChI=1S/C18H16F3N3O3/c19-1-2-23-8-12(18(26)27)17(25)11-3-13(20)16(14(21)15(11)23)24-6-9-4-22-5-10(9)7-24/h3,8,22H,1-2,4-7H2,(H,26,27)
InChIKeyAQLPYGZQLSYLNZ-UHFFFAOYSA-N
MW379.34 g/mol
LogP1.67
Rot. Bonds4

About 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

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 (PubChem CID 19908251) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,8-difluoro-1-(2-fluoroethyl)-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid
PubChem CID19908251
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Name6,8-difluoro-1-(2-fluoroethyl)-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(CCF)c2c(F)c(N3CC4=C(CNC4)C3)c(F)cc2c1=O
InChIInChI=1S/C18H16F3N3O3/c19-1-2-23-8-12(18(26)27)17(25)11-3-13(20)16(14(21)15(11)23)24-6-9-4-22-5-10(9)7-24/h3,8,22H,1-2,4-7H2,(H,26,27)
InChIKeyAQLPYGZQLSYLNZ-UHFFFAOYSA-N
XLogP1.67
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3357
1-tert-butyl-6,8-difluoro-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid
CID 67940770
6,8-difluoro-4-oxo-7-piperazin-1-yl-1-tetradecylquinoline-3-carboxylic acid
CID 56696331
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
[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 87795090
7-(1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 13422055
8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid
CID 54361192
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3948
1-ethyl-6,8-difluoro-7-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14839399
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 175341523
6-fluoro-1-(2-fluoroethyl)-8-methyl-4-oxo-7-propan-2-ylquinoline-3-carboxylic acid
CID 58277198

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1cn(CCF)c2c(F)c(N3CC4=C(CNC4)C3)c(F)cc2c1=O.
What is the InChIKey of 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?
The InChIKey is AQLPYGZQLSYLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c19-1-2-23-8-12(18(26)27)17(25)11-3-13(20)16(14(21)15(11)23)24-6-9-4-22-5-10(9)7-24/h3,8,22H,1-2,4-7H2,(H,26,27).
What are the key properties of 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?
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 has a molecular weight of 379.34 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19908251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).