5-amino-7-[(1S,2R)-2-aminocyclopropyl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C15H15F2N3O3 — CID 167361001

IUPAC5-amino-7-[(1S,2R)-2-aminocyclopropyl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2c(N)c(F)c([C@@H]3C[C@H]3N)c(F)c21
InChIInChI=1S/C15H15F2N3O3/c1-2-20-4-6(15(22)23)14(21)9-12(19)10(16)8(5-3-7(5)18)11(17)13(9)20/h4-5,7H,2-3,18-19H2,1H3,(H,22,23)/t5-,7-/m1/s1
InChIKeyARLVTBMHOSRMML-IYSWYEEDSA-N
MW323.30 g/mol
LogP1.39
Rot. Bonds3

About 5-amino-7-[(1S,2R)-2-aminocyclopropyl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

5-amino-7-[(1S,2R)-2-aminocyclopropyl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 167361001) has the molecular formula C15H15F2N3O3 and a molecular weight of 323.30 g/mol. Its IUPAC name is 5-amino-7-[(1S,2R)-2-aminocyclopropyl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-7-[(1S,2R)-2-aminocyclopropyl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID167361001
Molecular FormulaC15H15F2N3O3
Molecular Weight323.30 g/mol
Exact Mass323.11
IUPAC Name5-amino-7-[(1S,2R)-2-aminocyclopropyl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2c(N)c(F)c([C@@H]3C[C@H]3N)c(F)c21
InChIInChI=1S/C15H15F2N3O3/c1-2-20-4-6(15(22)23)14(21)9-12(19)10(16)8(5-3-7(5)18)11(17)13(9)20/h4-5,7H,2-3,18-19H2,1H3,(H,22,23)/t5-,7-/m1/s1
InChIKeyARLVTBMHOSRMML-IYSWYEEDSA-N
XLogP1.39
TPSA111.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-amino-7-[(1S,2R)-2-aminocyclopropyl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-amino-7-(3-aminoazetidin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10337186
5-amino-1-ethyl-6,8-difluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid
CID 167361092
5-amino-7-(4,7-diazaspiro[2.5]octan-7-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 22417202
1-ethyl-5,6,8-trifluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 19763557
5-amino-1-ethyl-6-fluoro-4-oxo-7-[(2-phenylcyclobutyl)amino]quinoline-3-carboxylic acid
CID 167361022
5-amino-7-(2-bromoethylamino)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 167360947
7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 14896583
1-ethyl-7-[3-(ethylaminomethyl)cyclopentyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 19841351
cyclopropyl 5-amino-1-ethyl-6,7-difluoro-4-oxo-8-propan-2-yloxyquinoline-3-carboxylate
CID 68821279
7-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 15595862
5-amino-7-cyclopropyl-6,8-difluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid
CID 139769471
5-amino-7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 10738164

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-[(1S,2R)-2-aminocyclopropyl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 5-amino-7-[(1S,2R)-2-aminocyclopropyl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 167361001) is 5-amino-7-[(1S,2R)-2-aminocyclopropyl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-7-[(1S,2R)-2-aminocyclopropyl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-7-[(1S,2R)-2-aminocyclopropyl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c([C@@H]3C[C@H]3N)c(F)c21.
What is the InChIKey of 5-amino-7-[(1S,2R)-2-aminocyclopropyl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is ARLVTBMHOSRMML-IYSWYEEDSA-N. The full InChI is InChI=1S/C15H15F2N3O3/c1-2-20-4-6(15(22)23)14(21)9-12(19)10(16)8(5-3-7(5)18)11(17)13(9)20/h4-5,7H,2-3,18-19H2,1H3,(H,22,23)/t5-,7-/m1/s1.
What are the key properties of 5-amino-7-[(1S,2R)-2-aminocyclopropyl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
5-amino-7-[(1S,2R)-2-aminocyclopropyl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 323.30 g/mol, XLogP of 1.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-[(1S,2R)-2-aminocyclopropyl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 167361001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).