ChemFOnt: Showing chemical card for 3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo- (CFc000231180)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:59:20 UTC

Chemfont ID

CFc000231180

Molecule Identification

Common Name

3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-

Definition

3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo- 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 3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄FN₃O₄

Average Molecular Weight

401.438

Monoisotopic Molecular Weight

401.175084428

IUPAC Name

7-[3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-(2-fluorocyclopropyl)-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Traditional Name

7-[3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-(2-fluorocyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(C=CC2=C1N(C=C(C(O)=O)C2=O)C1CC1F)N1CCC(C1)C1(N)CC1

InChI Identifier

InChI=1S/C21H24FN3O4/c1-29-19-15(24-7-4-11(9-24)21(23)5-6-21)3-2-12-17(19)25(16-8-14(16)22)10-13(18(12)26)20(27)28/h2-3,10-11,14,16H,4-9,23H2,1H3,(H,27,28)

InChI Key

ZLICIITZJTYKAQ-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
Aminoquinoline
Dihydroquinolone
Dihydroquinoline
Pyridine carboxylic acid
Methoxyaniline
Pyridine carboxylic acid or derivatives
Phenol ether
Anisole
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Alkyl aryl ether
Benzenoid
Pyridine
Heteroaromatic compound
Vinylogous amide
Pyrrolidine
Amino acid
Tertiary amine
Amino acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Ether
Azacycle
Primary aliphatic amine
Primary amine
Amine
Alkyl halide
Alkyl fluoride
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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 (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.43 g/L	ALOGPS
logP	-0.33	ALOGPS
logP	-1.1	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	5.93	ChemAxon
pKa (Strongest Basic)	9.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.1 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	105.66 m³·mol⁻¹	ChemAxon
Polarizability	41.5 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0251648

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

91292930

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo- (CFc000231180)

MOL for CFc000231180 (3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-)

3D MOL for CFc000231180 (3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-)

3D SDF for CFc000231180 (3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-)

3D-SDF for CFc000231180 (3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-)

PDB for CFc000231180 (3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-)

3D PDB for CFc000231180 (3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-)

SMILES for CFc000231180 (3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-)

INCHI for CFc000231180 (3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-)

Structure for CFc000231180 (3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-)

3D Structure for CFc000231180 (3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-)