5-amino-1-ethyl-6-fluoro-4-oxo-7-[(2-phenylcyclobutyl)amino]quinoline-3-carboxylic acid

C22H22FN3O3 — CID 167361022

IUPAC5-amino-1-ethyl-6-fluoro-4-oxo-7-[(2-phenylcyclobutyl)amino]quinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(NC3CCC3c3ccccc3)cc21
InChIInChI=1S/C22H22FN3O3/c1-2-26-11-14(22(28)29)21(27)18-17(26)10-16(19(23)20(18)24)25-15-9-8-13(15)12-6-4-3-5-7-12/h3-7,10-11,13,15,25H,2,8-9,24H2,1H3,(H,28,29)
InChIKeyLAGSWUMVDMTGFD-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.80
Rot. Bonds5

About 5-amino-1-ethyl-6-fluoro-4-oxo-7-[(2-phenylcyclobutyl)amino]quinoline-3-carboxylic acid

5-amino-1-ethyl-6-fluoro-4-oxo-7-[(2-phenylcyclobutyl)amino]quinoline-3-carboxylic acid (PubChem CID 167361022) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 5-amino-1-ethyl-6-fluoro-4-oxo-7-[(2-phenylcyclobutyl)amino]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-ethyl-6-fluoro-4-oxo-7-[(2-phenylcyclobutyl)amino]quinoline-3-carboxylic acid
PubChem CID167361022
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name5-amino-1-ethyl-6-fluoro-4-oxo-7-[(2-phenylcyclobutyl)amino]quinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(NC3CCC3c3ccccc3)cc21
InChIInChI=1S/C22H22FN3O3/c1-2-26-11-14(22(28)29)21(27)18-17(26)10-16(19(23)20(18)24)25-15-9-8-13(15)12-6-4-3-5-7-12/h3-7,10-11,13,15,25H,2,8-9,24H2,1H3,(H,28,29)
InChIKeyLAGSWUMVDMTGFD-UHFFFAOYSA-N
XLogP3.80
TPSA97.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-amino-1-ethyl-6-fluoro-4-oxo-7-[(2-phenylcyclobutyl)amino]quinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-amino-1-ethyl-6-fluoro-N'-hydroxy-4-oxo-7-[(2-phenylcyclopropyl)amino]quinoline-3-carboximidamide
CID 167360965
5-amino-1-ethyl-6-fluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carbonitrile
CID 167361012
5-amino-1-ethyl-6,8-difluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid
CID 167361092
5-amino-1-ethyl-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid
CID 167360952
5-amino-7-(2-bromoethylamino)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 167360947
5-amino-7-(3-aminoazetidin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10337186
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
1-ethyl-6-fluoro-7-(hydroxyamino)-4-oxoquinoline-3-carboxylic acid
CID 14148324
1-ethyl-4-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)quinoline-3-carboxylic acid
CID 141078293
5-amino-7-(4,7-diazaspiro[2.5]octan-7-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 22417202
5-chloro-1-ethyl-6,7-dimethyl-4-oxoquinoline-3-carboxylic acid
CID 90379692

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-ethyl-6-fluoro-4-oxo-7-[(2-phenylcyclobutyl)amino]quinoline-3-carboxylic acid?
The IUPAC name of 5-amino-1-ethyl-6-fluoro-4-oxo-7-[(2-phenylcyclobutyl)amino]quinoline-3-carboxylic acid (CID 167361022) is 5-amino-1-ethyl-6-fluoro-4-oxo-7-[(2-phenylcyclobutyl)amino]quinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-ethyl-6-fluoro-4-oxo-7-[(2-phenylcyclobutyl)amino]quinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-1-ethyl-6-fluoro-4-oxo-7-[(2-phenylcyclobutyl)amino]quinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(NC3CCC3c3ccccc3)cc21.
What is the InChIKey of 5-amino-1-ethyl-6-fluoro-4-oxo-7-[(2-phenylcyclobutyl)amino]quinoline-3-carboxylic acid?
The InChIKey is LAGSWUMVDMTGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-2-26-11-14(22(28)29)21(27)18-17(26)10-16(19(23)20(18)24)25-15-9-8-13(15)12-6-4-3-5-7-12/h3-7,10-11,13,15,25H,2,8-9,24H2,1H3,(H,28,29).
What are the key properties of 5-amino-1-ethyl-6-fluoro-4-oxo-7-[(2-phenylcyclobutyl)amino]quinoline-3-carboxylic acid?
5-amino-1-ethyl-6-fluoro-4-oxo-7-[(2-phenylcyclobutyl)amino]quinoline-3-carboxylic acid has a molecular weight of 395.43 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-ethyl-6-fluoro-4-oxo-7-[(2-phenylcyclobutyl)amino]quinoline-3-carboxylic acid is sourced from PubChem (CID 167361022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).