5-amino-7-[2-(4-aminophenyl)ethylamino]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C21H20F2N4O3 — CID 24753108

IUPAC5-amino-7-[2-(4-aminophenyl)ethylamino]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESNc1ccc(CCNc2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)cc1
InChIInChI=1S/C21H20F2N4O3/c22-15-17(25)14-19(27(12-5-6-12)9-13(20(14)28)21(29)30)16(23)18(15)26-8-7-10-1-3-11(24)4-2-10/h1-4,9,12,26H,5-8,24-25H2,(H,29,30)
InChIKeyDNBUELKLGZXIMW-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.13
Rot. Bonds6

About 5-amino-7-[2-(4-aminophenyl)ethylamino]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

5-amino-7-[2-(4-aminophenyl)ethylamino]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 24753108) has the molecular formula C21H20F2N4O3 and a molecular weight of 414.41 g/mol. Its IUPAC name is 5-amino-7-[2-(4-aminophenyl)ethylamino]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-7-[2-(4-aminophenyl)ethylamino]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID24753108
Molecular FormulaC21H20F2N4O3
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC Name5-amino-7-[2-(4-aminophenyl)ethylamino]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESNc1ccc(CCNc2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)cc1
InChIInChI=1S/C21H20F2N4O3/c22-15-17(25)14-19(27(12-5-6-12)9-13(20(14)28)21(29)30)16(23)18(15)26-8-7-10-1-3-11(24)4-2-10/h1-4,9,12,26H,5-8,24-25H2,(H,29,30)
InChIKeyDNBUELKLGZXIMW-UHFFFAOYSA-N
XLogP3.13
TPSA123.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-amino-7-[2-(4-aminophenyl)ethylamino]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-amino-1-cyclopropyl-6,8-difluoro-7-[2-(4-hydroxyphenyl)ethylamino]-4-oxoquinoline-3-carboxylic acid
CID 24753374
5-amino-7-[2-(4-aminophenyl)ethylamino]-1-cyclopropyl-6,8-difluoroquinolin-4-one
CID 24753286
5-amino-7-tert-butyl-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 20773338
8-amino-7-fluoro-2-methyl-10-oxo-6-(2-pyridin-4-ylethylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 24753034
5-amino-7-(1-aminocyclopropyl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10042562
5-amino-1-cyclopropyl-7-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 1398733
5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(18F)fluoro-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 11618070
5-amino-1-cyclopropyl-7-[2-[(5-ethoxycarbonyl-2-pyridinyl)amino]ethylamino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 59003047
5-amino-7-[(3S)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 67626594
5-amino-7-[(3S,4R)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 70395664
8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 59002918
8-amino-7-fluoro-2,2-dimethyl-10-oxo-6-(2-pyridin-4-ylethylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 59002876

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-[2-(4-aminophenyl)ethylamino]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 5-amino-7-[2-(4-aminophenyl)ethylamino]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 24753108) is 5-amino-7-[2-(4-aminophenyl)ethylamino]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-7-[2-(4-aminophenyl)ethylamino]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-7-[2-(4-aminophenyl)ethylamino]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is Nc1ccc(CCNc2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)cc1.
What is the InChIKey of 5-amino-7-[2-(4-aminophenyl)ethylamino]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is DNBUELKLGZXIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3/c22-15-17(25)14-19(27(12-5-6-12)9-13(20(14)28)21(29)30)16(23)18(15)26-8-7-10-1-3-11(24)4-2-10/h1-4,9,12,26H,5-8,24-25H2,(H,29,30).
What are the key properties of 5-amino-7-[2-(4-aminophenyl)ethylamino]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
5-amino-7-[2-(4-aminophenyl)ethylamino]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 414.41 g/mol, XLogP of 3.13, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-[2-(4-aminophenyl)ethylamino]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 24753108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).