6-fluoro-7-[4-[(2E)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid

C16H17FN4O4 — CID 18382367

IUPAC6-fluoro-7-[4-[(2E)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(N3CCN(C/C=N/O)CC3)c(F)cc2c1=O
InChIInChI=1S/C16H17FN4O4/c17-12-7-10-13(18-9-11(15(10)22)16(23)24)8-14(12)21-5-3-20(4-6-21)2-1-19-25/h1,7-9,25H,2-6H2,(H,18,22)(H,23,24)/b19-1+
InChIKeyOUDDGMOWNAGLQM-JUJPLLAASA-N
MW348.33 g/mol
LogP0.95
Rot. Bonds4

About 6-fluoro-7-[4-[(2E)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid

6-fluoro-7-[4-[(2E)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 18382367) has the molecular formula C16H17FN4O4 and a molecular weight of 348.33 g/mol. Its IUPAC name is 6-fluoro-7-[4-[(2E)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-7-[4-[(2E)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID18382367
Molecular FormulaC16H17FN4O4
Molecular Weight348.33 g/mol
Exact Mass348.12
IUPAC Name6-fluoro-7-[4-[(2E)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(N3CCN(C/C=N/O)CC3)c(F)cc2c1=O
InChIInChI=1S/C16H17FN4O4/c17-12-7-10-13(18-9-11(15(10)22)16(23)24)8-14(12)21-5-3-20(4-6-21)2-1-19-25/h1,7-9,25H,2-6H2,(H,18,22)(H,23,24)/b19-1+
InChIKeyOUDDGMOWNAGLQM-JUJPLLAASA-N
XLogP0.95
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-fluoro-7-[4-[(2E)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

7-(3-aminopyrrolidin-1-yl)-6-fluoro-4-oxo-1H-quinoline-3-carboxylic acid
CID 19018952
6-fluoro-7-[4-[2-(5-methylsulfanylthiophen-2-yl)-2-oxoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid
CID 11964507
7-[4-[(E)-4-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10078540
7-(1-chlorocyclopropyl)-6-fluoro-4-oxo-1H-quinoline-3-carboxylic acid
CID 57254078
6-[fluoro(methyl)amino]-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid
CID 88690154
1-cyclopropyl-7-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 13326831
7-fluoro-6-hydroxy-4-oxo-1H-quinoline-3-carboxylic acid;methanethiol
CID 142937709
7-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 127027191
6,7-bis(2-fluoroethyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 70495268
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
5-fluoro-6-methyl-1H-indole-3-carboxylic acid
CID 118644697
6,7-difluoro-4-oxo-1H-quinoline-3-carboxylate
CID 7017062

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-[4-[(2E)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-7-[4-[(2E)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid (CID 18382367) is 6-fluoro-7-[4-[(2E)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-7-[4-[(2E)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-7-[4-[(2E)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid is O=C(O)c1c[nH]c2cc(N3CCN(C/C=N/O)CC3)c(F)cc2c1=O.
What is the InChIKey of 6-fluoro-7-[4-[(2E)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is OUDDGMOWNAGLQM-JUJPLLAASA-N. The full InChI is InChI=1S/C16H17FN4O4/c17-12-7-10-13(18-9-11(15(10)22)16(23)24)8-14(12)21-5-3-20(4-6-21)2-1-19-25/h1,7-9,25H,2-6H2,(H,18,22)(H,23,24)/b19-1+.
What are the key properties of 6-fluoro-7-[4-[(2E)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid?
6-fluoro-7-[4-[(2E)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 348.33 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-[4-[(2E)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 18382367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).