1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylic acid

C19H12ClF3N2O5 — CID 172774232

IUPAC1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCC(=O)OCc1cc(F)c(N)cc1-n1cc(C(=O)O)c(=O)c2cc(F)c(F)c(Cl)c21
InChIInChI=1S/C19H12ClF3N2O5/c1-7(26)30-6-8-2-11(21)13(24)4-14(8)25-5-10(19(28)29)18(27)9-3-12(22)16(23)15(20)17(9)25/h2-5H,6,24H2,1H3,(H,28,29)
InChIKeyNJCVMXOXJGLUEB-UHFFFAOYSA-N
MW440.76 g/mol
LogP3.40
Rot. Bonds4

About 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylic acid

1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 172774232) has the molecular formula C19H12ClF3N2O5 and a molecular weight of 440.76 g/mol. Its IUPAC name is 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID172774232
Molecular FormulaC19H12ClF3N2O5
Molecular Weight440.76 g/mol
Exact Mass440.04
IUPAC Name1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCC(=O)OCc1cc(F)c(N)cc1-n1cc(C(=O)O)c(=O)c2cc(F)c(F)c(Cl)c21
InChIInChI=1S/C19H12ClF3N2O5/c1-7(26)30-6-8-2-11(21)13(24)4-14(8)25-5-10(19(28)29)18(27)9-3-12(22)16(23)15(20)17(9)25/h2-5H,6,24H2,1H3,(H,28,29)
InChIKeyNJCVMXOXJGLUEB-UHFFFAOYSA-N
XLogP3.40
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.76
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

1-[5-amino-4-fluoro-2-(hydroxymethyl)phenyl]-6,7-difluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 138556154
1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-bromo-7-[3-(ethylamino)azetidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 151794394
1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 138556169
1-(5-amino-2,4-difluorophenyl)-8-chloro-7-(dimethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 23284776
[3-(aminomethyl)pyrrolidin-1-yl] 1-(5-amino-2,4-difluorophenyl)-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 57242814
1-(5-amino-2,4-difluorophenyl)-7-[3-(2-aminoethyl)azetidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 54030433
1-(5-amino-2-fluorophenyl)-8-chloro-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid
CID 23284798
1-(5-amino-2,4-difluorophenyl)-8-ethynyl-6-fluoro-7-(methylamino)-4-oxoquinoline-3-carboxylic acid
CID 23284814
1-(5-amino-2,4-difluorophenyl)-7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10320807
ethyl 8-chloro-1-(2,4-difluoro-5-formamidophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 54054955
1-(5-amino-4-fluoro-2-methylphenyl)-7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 15518476
1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6-fluoro-5,8-dimethyl-7-[3-[methyl(prop-2-enoxycarbonyl)amino]azetidin-1-yl]-4-oxo-5H-quinoline-3-carboxylic acid
CID 138556193

Frequently Asked Questions

What is the IUPAC name of 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylic acid (CID 172774232) is 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylic acid is CC(=O)OCc1cc(F)c(N)cc1-n1cc(C(=O)O)c(=O)c2cc(F)c(F)c(Cl)c21.
What is the InChIKey of 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is NJCVMXOXJGLUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N2O5/c1-7(26)30-6-8-2-11(21)13(24)4-14(8)25-5-10(19(28)29)18(27)9-3-12(22)16(23)15(20)17(9)25/h2-5H,6,24H2,1H3,(H,28,29).
What are the key properties of 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylic acid?
1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 440.76 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 172774232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).