ChemFOnt: Showing chemical card for 7-[(7S)-7-Amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid (CFc000231167)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:59:19 UTC

Chemfont ID

CFc000231167

Molecule Identification

Common Name

7-[(7S)-7-Amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid

Definition

7-{7-amino-5-azaspiro[2.4]heptan-5-yl}-8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions. Based on a literature review very few articles have been published on 7-{7-amino-5-azaspiro[2.4]heptan-5-yl}-8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-{7-amino-5-azaspiro[2.4]heptan-5-yl}-8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-4-oxo-1,4-dihydroquinoline-3-carboxylate	Generator
DU6859a hydric acid	Generator

Chemical Formula

C₁₉H₁₈ClF₂N₃O₃

Average Molecular Weight

409.82

Monoisotopic Molecular Weight

409.1004755

IUPAC Name

7-{7-amino-5-azaspiro[2.4]heptan-5-yl}-8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Traditional Name

7-{7-amino-5-azaspiro[2.4]heptan-5-yl}-8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

NC1CN(CC11CC1)C1=C(F)C=C2C(=O)C(=CN(C3CC3F)C2=C1Cl)C(O)=O

InChI Identifier

InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)

InChI Key

PNUZDKCDAWUEGK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinoline carboxylic acids

Direct Parent

Quinoline carboxylic acids

Alternative Parents

Substituents

Quinoline-3-carboxylic acid
Fluoroquinolone
Dihydroquinolone
Aminoquinoline
Haloquinoline
Chloroquinoline
Dihydroquinoline
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Aryl chloride
Aryl fluoride
Pyridine
Aryl halide
Benzenoid
Pyrrolidine
Vinylogous amide
Heteroaromatic compound
Amino acid
Amino acid or derivatives
Tertiary amine
Azacycle
Carboxylic acid derivative
Carboxylic acid
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Amine
Alkyl halide
Alkyl fluoride
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organohalogen compound
Organochloride
Organofluoride
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 (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.055 g/L	ALOGPS
logP	0.24	ALOGPS
logP	-0.17	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	5.7	ChemAxon
pKa (Strongest Basic)	9.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.87 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	99.09 m³·mol⁻¹	ChemAxon
Polarizability	38.73 Å³	ChemAxon
Number of Rings	5	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

HMDB0258314

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3685877

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4488113

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 7-[(7S)-7-Amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid (CFc000231167)

MOL for CFc000231167 (7-[(7S)-7-Amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid)

3D MOL for CFc000231167 (7-[(7S)-7-Amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid)

3D SDF for CFc000231167 (7-[(7S)-7-Amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid)

3D-SDF for CFc000231167 (7-[(7S)-7-Amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid)

PDB for CFc000231167 (7-[(7S)-7-Amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid)

3D PDB for CFc000231167 (7-[(7S)-7-Amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid)

SMILES for CFc000231167 (7-[(7S)-7-Amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid)

INCHI for CFc000231167 (7-[(7S)-7-Amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid)

Structure for CFc000231167 (7-[(7S)-7-Amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid)

3D Structure for CFc000231167 (7-[(7S)-7-Amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid)