5-amino-7-(2-bromoethylamino)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C14H15BrFN3O3 — CID 167360947

IUPAC5-amino-7-(2-bromoethylamino)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(NCCBr)cc21
InChIInChI=1S/C14H15BrFN3O3/c1-2-19-6-7(14(21)22)13(20)10-9(19)5-8(18-4-3-15)11(16)12(10)17/h5-6,18H,2-4,17H2,1H3,(H,21,22)
InChIKeyDPIPLQLNQUOOFE-UHFFFAOYSA-N
MW372.19 g/mol
LogP2.25
Rot. Bonds5

About 5-amino-7-(2-bromoethylamino)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

5-amino-7-(2-bromoethylamino)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 167360947) has the molecular formula C14H15BrFN3O3 and a molecular weight of 372.19 g/mol. Its IUPAC name is 5-amino-7-(2-bromoethylamino)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-7-(2-bromoethylamino)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID167360947
Molecular FormulaC14H15BrFN3O3
Molecular Weight372.19 g/mol
Exact Mass371.03
IUPAC Name5-amino-7-(2-bromoethylamino)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(NCCBr)cc21
InChIInChI=1S/C14H15BrFN3O3/c1-2-19-6-7(14(21)22)13(20)10-9(19)5-8(18-4-3-15)11(16)12(10)17/h5-6,18H,2-4,17H2,1H3,(H,21,22)
InChIKeyDPIPLQLNQUOOFE-UHFFFAOYSA-N
XLogP2.25
TPSA97.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.19
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-amino-7-(2-bromoethylamino)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-amino-1-ethyl-6-fluoro-4-oxo-7-[(2-phenylcyclobutyl)amino]quinoline-3-carboxylic acid
CID 167361022
5-amino-7-(3-aminoazetidin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10337186
5-amino-7-[(1S,2R)-2-aminocyclopropyl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 167361001
1-ethyl-6-fluoro-7-(hydroxyamino)-4-oxoquinoline-3-carboxylic acid
CID 14148324
1-ethyl-6-fluoro-4-oxo-7-[2-(2-oxoethylamino)ethylamino]quinoline-3-carboxylic acid
CID 170455415
5-amino-1-ethyl-6-fluoro-N'-hydroxy-4-oxo-7-[(2-phenylcyclopropyl)amino]quinoline-3-carboximidamide
CID 167360965
5-amino-7-(4,7-diazaspiro[2.5]octan-7-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 22417202
7-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 59822007
5-chloro-1-ethyl-6,7-dimethyl-4-oxoquinoline-3-carboxylic acid
CID 90379692
7-(3-aminopyrrolidin-1-yl)-1-ethyl-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 70277764
ethyl 5-acetamido-7-anilino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 167361045
5-amino-1-ethyl-6,8-difluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid
CID 167361092

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(2-bromoethylamino)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 5-amino-7-(2-bromoethylamino)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 167360947) is 5-amino-7-(2-bromoethylamino)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-7-(2-bromoethylamino)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-7-(2-bromoethylamino)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(NCCBr)cc21.
What is the InChIKey of 5-amino-7-(2-bromoethylamino)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is DPIPLQLNQUOOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFN3O3/c1-2-19-6-7(14(21)22)13(20)10-9(19)5-8(18-4-3-15)11(16)12(10)17/h5-6,18H,2-4,17H2,1H3,(H,21,22).
What are the key properties of 5-amino-7-(2-bromoethylamino)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
5-amino-7-(2-bromoethylamino)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 372.19 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(2-bromoethylamino)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 167360947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).