(3R,6S)-6-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C22H26FN3O9 — CID 131698966

IUPAC(3R,6S)-6-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCn1cc(C(=O)O[C@@H]2OC(C(=O)O)[C@H](O)C(O)C2O)c(=O)c2cc(F)c(N3CCNCC3)cc21
InChIInChI=1S/C22H26FN3O9/c1-2-25-9-11(21(33)35-22-18(30)16(28)17(29)19(34-22)20(31)32)15(27)10-7-12(23)14(8-13(10)25)26-5-3-24-4-6-26/h7-9,16-19,22,24,28-30H,2-6H2,1H3,(H,31,32)/t16?,17-,18?,19?,22+/m1/s1
InChIKeyRMLYVRIJIHTYFC-SGPKNHLHSA-N
MW495.46 g/mol
LogP-1.38
Rot. Bonds5

About (3R,6S)-6-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(3R,6S)-6-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 131698966) has the molecular formula C22H26FN3O9 and a molecular weight of 495.46 g/mol. Its IUPAC name is (3R,6S)-6-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,6S)-6-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID131698966
Molecular FormulaC22H26FN3O9
Molecular Weight495.46 g/mol
Exact Mass495.17
IUPAC Name(3R,6S)-6-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCn1cc(C(=O)O[C@@H]2OC(C(=O)O)[C@H](O)C(O)C2O)c(=O)c2cc(F)c(N3CCNCC3)cc21
InChIInChI=1S/C22H26FN3O9/c1-2-25-9-11(21(33)35-22-18(30)16(28)17(29)19(34-22)20(31)32)15(27)10-7-12(23)14(8-13(10)25)26-5-3-24-4-6-26/h7-9,16-19,22,24,28-30H,2-6H2,1H3,(H,31,32)/t16?,17-,18?,19?,22+/m1/s1
InChIKeyRMLYVRIJIHTYFC-SGPKNHLHSA-N
XLogP-1.38
TPSA170.79 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 5-1.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (3R,6S)-6-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

ethane;2-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-2-oxoacetic acid
CID 144699505
1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 166276301
N-(cyclopropylmethyl)-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 167777571
1,1-dimethoxyethane;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 67896152
N-cyclopropyl-N,1-diethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 166276093
nitric acid;4-nitrooxybutyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
CID 86588306
N-cyclobutyl-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 167928051
1-ethyl-4-oxo-6,7-di(piperazin-1-yl)quinoline-3-carboxylic acid
CID 15797326
1-ethyl-6-fluoro-N-(2-hydroxyethyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 10959389
N-butan-2-yl-1-ethyl-6-fluoro-N-methyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 166276124
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
ethyl 1-tert-butyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
CID 166604376

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3R,6S)-6-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 131698966) is (3R,6S)-6-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (3R,6S)-6-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3R,6S)-6-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CCn1cc(C(=O)O[C@@H]2OC(C(=O)O)[C@H](O)C(O)C2O)c(=O)c2cc(F)c(N3CCNCC3)cc21.
What is the InChIKey of (3R,6S)-6-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is RMLYVRIJIHTYFC-SGPKNHLHSA-N. The full InChI is InChI=1S/C22H26FN3O9/c1-2-25-9-11(21(33)35-22-18(30)16(28)17(29)19(34-22)20(31)32)15(27)10-7-12(23)14(8-13(10)25)26-5-3-24-4-6-26/h7-9,16-19,22,24,28-30H,2-6H2,1H3,(H,31,32)/t16?,17-,18?,19?,22+/m1/s1.
What are the key properties of (3R,6S)-6-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(3R,6S)-6-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 495.46 g/mol, XLogP of -1.38, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 131698966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).