ChemFOnt: Showing chemical card for N-Acetyl gemifloxacin (CFc000041068)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:53 UTC

Chemfont ID

CFc000041068

Molecule Identification

Common Name

N-Acetyl gemifloxacin

Definition

713

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀FN₅O₅

Average Molecular Weight

417.391

Monoisotopic Molecular Weight

417.14484698

IUPAC Name

1-cyclopropyl-7-[(4E)-3-acetamido-4-(methoxyimino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

Traditional Name

1-cyclopropyl-7-[(4E)-3-acetamido-4-(methoxyimino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

CO\N=C1/CN(CC1NC(C)=O)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O

InChI Identifier

InChI=1S/C19H20FN5O5/c1-9(26)21-14-7-24(8-15(14)23-30-2)18-13(20)5-11-16(27)12(19(28)29)6-25(10-3-4-10)17(11)22-18/h5-6,10,14H,3-4,7-8H2,1-2H3,(H,21,26)(H,28,29)/b23-15+

InChI Key

ZLRGFKRHAFQIIT-HZHRSRAPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthyridine carboxylic acids and derivatives. Naphthyridine carboxylic acids and derivatives are compounds containing a naphthyridine moiety, where one of the ring atoms bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Naphthyridines

Direct Parent

Naphthyridine carboxylic acids and derivatives

Alternative Parents

Substituents

Naphthyridine carboxylic acid
Fluoroquinolone
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Dialkylarylamine
Aminopyridine
Aryl fluoride
Aryl halide
Imidolactam
Pyridine
Heteroaromatic compound
Acetamide
Vinylogous amide
Pyrrolidine
Secondary carboxylic acid amide
Carboxamide group
Oxime ether
Azacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060633)

Organ

Kidney (HMDB: HMDB0060633)
Liver (HMDB: HMDB0060633)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060633)

Cellular substructure

Cytoplasm (HMDB: HMDB0060633)

Source

Endogenous

Endogenous (HMDB: HMDB0060633)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	0.26	ALOGPS
logP	1.19	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	5.83	ChemAxon
pKa (Strongest Basic)	2.67	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	124.43 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	104.17 m³·mol⁻¹	ChemAxon
Polarizability	41.29 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0060633

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769922

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Acetyl gemifloxacin (CFc000041068)

MOL for CFc000041068 (N-Acetyl gemifloxacin)

3D MOL for CFc000041068 (N-Acetyl gemifloxacin)

3D SDF for CFc000041068 (N-Acetyl gemifloxacin)

3D-SDF for CFc000041068 (N-Acetyl gemifloxacin)

PDB for CFc000041068 (N-Acetyl gemifloxacin)

3D PDB for CFc000041068 (N-Acetyl gemifloxacin)

SMILES for CFc000041068 (N-Acetyl gemifloxacin)

INCHI for CFc000041068 (N-Acetyl gemifloxacin)

Structure for CFc000041068 (N-Acetyl gemifloxacin)

3D Structure for CFc000041068 (N-Acetyl gemifloxacin)