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

C25H27FN5NaO6S — CID 67896410

IUPACsodium 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
SMILESCCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(/C=N/[C@@H]4C(=O)N5[C@@H]4SC(C)(C)[C@@H]5C(=O)O)CC3)cc21.[Na+]
InChIInChI=1S/C25H28FN5O6S.Na/c1-4-29-11-14(23(34)35)19(32)13-9-15(26)17(10-16(13)29)30-7-5-28(6-8-30)12-27-18-21(33)31-20(24(36)37)25(2,3)38-22(18)31;/h9-12,18,20,22H,4-8H2,1-3H3,(H,34,35)(H,36,37);/q;+1/p-1/b27-12+;/t18-,20+,22-;/m1./s1
InChIKeyGFTUEEAEOJFRGB-OURFVZGJSA-M
MW567.58 g/mol
LogP-2.81
Rot. Bonds6

About 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

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 (PubChem CID 67896410) has the molecular formula C25H27FN5NaO6S and a molecular weight of 567.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium 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
PubChem CID67896410
Molecular FormulaC25H27FN5NaO6S
Molecular Weight567.58 g/mol
Exact Mass567.16
IUPAC Namesodium 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
SMILESCCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(/C=N/[C@@H]4C(=O)N5[C@@H]4SC(C)(C)[C@@H]5C(=O)O)CC3)cc21.[Na+]
InChIInChI=1S/C25H28FN5O6S.Na/c1-4-29-11-14(23(34)35)19(32)13-9-15(26)17(10-16(13)29)30-7-5-28(6-8-30)12-27-18-21(33)31-20(24(36)37)25(2,3)38-22(18)31;/h9-12,18,20,22H,4-8H2,1-3H3,(H,34,35)(H,36,37);/q;+1/p-1/b27-12+;/t18-,20+,22-;/m1./s1
InChIKeyGFTUEEAEOJFRGB-OURFVZGJSA-M
XLogP-2.81
TPSA138.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.58
LogP ≤ 5-2.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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
6-[[amino-[(E)-[amino-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 20631440
sodium 1-ethyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 67896247
1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 12733930
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-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylate
CID 6980639
1-ethyl-6-fluoro-4-oxo-7-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate
CID 6964039
(2S,5R,6R)-6-(3-azabicyclo[3.2.2]nonan-3-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54182377
potassium;1-ethyl-6-fluoro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylic acid;hydride
CID 173371449
1-ethyl-6-fluoro-7-[4-(2-nitrooxyacetyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 138393228

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(/C=N/[C@@H]4C(=O)N5[C@@H]4SC(C)(C)[C@@H]5C(=O)O)CC3)cc21.[Na+].
What is the InChIKey of 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?
The InChIKey is GFTUEEAEOJFRGB-OURFVZGJSA-M. The full InChI is InChI=1S/C25H28FN5O6S.Na/c1-4-29-11-14(23(34)35)19(32)13-9-15(26)17(10-16(13)29)30-7-5-28(6-8-30)12-27-18-21(33)31-20(24(36)37)25(2,3)38-22(18)31;/h9-12,18,20,22H,4-8H2,1-3H3,(H,34,35)(H,36,37);/q;+1/p-1/b27-12+;/t18-,20+,22-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 567.58 g/mol, XLogP of -2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67896410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).