(6R,7R)-7-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylideneamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H26FN5O6S — CID 67940755

IUPAC(6R,7R)-7-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylideneamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(/C=N/[C@@H]4C(=O)N5C(C(=O)O)=C(C)CS[C@H]45)CC3)cc21
InChIInChI=1S/C25H26FN5O6S/c1-3-29-10-15(24(34)35)21(32)14-8-16(26)18(9-17(14)29)30-6-4-28(5-7-30)12-27-19-22(33)31-20(25(36)37)13(2)11-38-23(19)31/h8-10,12,19,23H,3-7,11H2,1-2H3,(H,34,35)(H,36,37)/b27-12+/t19-,23-/m1/s1
InChIKeyXOKZUJHSKLUNOI-IFZNSRGMSA-N
MW543.58 g/mol
LogP1.65
Rot. Bonds6

About (6R,7R)-7-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylideneamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylideneamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67940755) has the molecular formula C25H26FN5O6S and a molecular weight of 543.58 g/mol. Its IUPAC name is (6R,7R)-7-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylideneamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-7-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylideneamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID67940755
Molecular FormulaC25H26FN5O6S
Molecular Weight543.58 g/mol
Exact Mass543.16
IUPAC Name(6R,7R)-7-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylideneamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(/C=N/[C@@H]4C(=O)N5C(C(=O)O)=C(C)CS[C@H]45)CC3)cc21
InChIInChI=1S/C25H26FN5O6S/c1-3-29-10-15(24(34)35)21(32)14-8-16(26)18(9-17(14)29)30-6-4-28(5-7-30)12-27-19-22(33)31-20(25(36)37)13(2)11-38-23(19)31/h8-10,12,19,23H,3-7,11H2,1-2H3,(H,34,35)(H,36,37)/b27-12+/t19-,23-/m1/s1
InChIKeyXOKZUJHSKLUNOI-IFZNSRGMSA-N
XLogP1.65
TPSA135.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.58
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (6R,7R)-7-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylideneamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

sodium 7-[4-[[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]iminomethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 67896410
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 12733930
potassium;1-ethyl-6-fluoro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylic acid;hydride
CID 173371449
1-ethyl-6-fluoro-7-(4-naphthalen-1-ylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 142486682
6-fluoro-7-(4-hydroxypiperazin-1-yl)-4-oxo-1-propylquinoline-3-carboxylic acid
CID 70438217
7-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 9291696
1-ethyl-6-fluoro-4-oxo-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline-3-carboxylic acid
CID 15097881
7-(1,3-dihydroisoindol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14795805
1-ethyl-6-fluoro-7-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 142486558

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylideneamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-7-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylideneamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67940755) is (6R,7R)-7-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylideneamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-7-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylideneamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-7-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylideneamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(/C=N/[C@@H]4C(=O)N5C(C(=O)O)=C(C)CS[C@H]45)CC3)cc21.
What is the InChIKey of (6R,7R)-7-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylideneamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is XOKZUJHSKLUNOI-IFZNSRGMSA-N. The full InChI is InChI=1S/C25H26FN5O6S/c1-3-29-10-15(24(34)35)21(32)14-8-16(26)18(9-17(14)29)30-6-4-28(5-7-30)12-27-19-22(33)31-20(25(36)37)13(2)11-38-23(19)31/h8-10,12,19,23H,3-7,11H2,1-2H3,(H,34,35)(H,36,37)/b27-12+/t19-,23-/m1/s1.
What are the key properties of (6R,7R)-7-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylideneamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-7-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylideneamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 543.58 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylideneamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67940755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).