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

C21H19F2N3O3 — CID 167361092

IUPAC5-amino-1-ethyl-6,8-difluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(N[C@@H]3C[C@H]3c3ccccc3)c(F)c21
InChIInChI=1S/C21H19F2N3O3/c1-2-26-9-12(21(28)29)20(27)14-17(24)15(22)18(16(23)19(14)26)25-13-8-11(13)10-6-4-3-5-7-10/h3-7,9,11,13,25H,2,8,24H2,1H3,(H,28,29)/t11-,13+/m0/s1
InChIKeyRYPZZWGQUKHDLG-WCQYABFASA-N
MW399.40 g/mol
LogP3.55
Rot. Bonds5

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

5-amino-1-ethyl-6,8-difluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid (PubChem CID 167361092) has the molecular formula C21H19F2N3O3 and a molecular weight of 399.40 g/mol. Its IUPAC name is 5-amino-1-ethyl-6,8-difluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-ethyl-6,8-difluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid
PubChem CID167361092
Molecular FormulaC21H19F2N3O3
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name5-amino-1-ethyl-6,8-difluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(N[C@@H]3C[C@H]3c3ccccc3)c(F)c21
InChIInChI=1S/C21H19F2N3O3/c1-2-26-9-12(21(28)29)20(27)14-17(24)15(22)18(16(23)19(14)26)25-13-8-11(13)10-6-4-3-5-7-10/h3-7,9,11,13,25H,2,8,24H2,1H3,(H,28,29)/t11-,13+/m0/s1
InChIKeyRYPZZWGQUKHDLG-WCQYABFASA-N
XLogP3.55
TPSA97.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

5-amino-1-ethyl-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid
CID 167360952
5-amino-1-ethyl-6-fluoro-4-oxo-7-[(2-phenylcyclobutyl)amino]quinoline-3-carboxylic acid
CID 167361022
5-amino-7-[(1S,2R)-2-aminocyclopropyl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 167361001
5-amino-1-ethyl-6-fluoro-N'-hydroxy-4-oxo-7-[(2-phenylcyclopropyl)amino]quinoline-3-carboximidamide
CID 167360965
5-amino-7-(3-aminoazetidin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10337186
5-amino-1-ethyl-6-fluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carbonitrile
CID 167361012
5-amino-7-(4,7-diazaspiro[2.5]octan-7-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 22417202
7-(benzylamino)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 66650297
1-ethyl-5,6,8-trifluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 19763557
ethyl 5-amino-1-benzyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 59002850
cyclopropyl 5-amino-1-ethyl-6,7-difluoro-4-oxo-8-propan-2-yloxyquinoline-3-carboxylate
CID 68821279
2-fluoro-4-[(2-phenylcyclopropyl)amino]benzoic acid
CID 115485226

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-ethyl-6,8-difluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid?
The IUPAC name of 5-amino-1-ethyl-6,8-difluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid (CID 167361092) is 5-amino-1-ethyl-6,8-difluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-ethyl-6,8-difluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-1-ethyl-6,8-difluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(N[C@@H]3C[C@H]3c3ccccc3)c(F)c21.
What is the InChIKey of 5-amino-1-ethyl-6,8-difluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid?
The InChIKey is RYPZZWGQUKHDLG-WCQYABFASA-N. The full InChI is InChI=1S/C21H19F2N3O3/c1-2-26-9-12(21(28)29)20(27)14-17(24)15(22)18(16(23)19(14)26)25-13-8-11(13)10-6-4-3-5-7-10/h3-7,9,11,13,25H,2,8,24H2,1H3,(H,28,29)/t11-,13+/m0/s1.
What are the key properties of 5-amino-1-ethyl-6,8-difluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid?
5-amino-1-ethyl-6,8-difluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid has a molecular weight of 399.40 g/mol, XLogP of 3.55, 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-6,8-difluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid is sourced from PubChem (CID 167361092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).