5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

C22H20FN7O10 — CID 137243601

IUPAC5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.O=[N+]([O-])c1cc([N+](=O)[O-])c2no[n+]([O-])c2c1O
InChIInChI=1S/C16H18FN3O3.C6H2N4O7/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20;11-6-3(9(14)15)1-2(8(12)13)4-5(6)10(16)17-7-4/h7-9,18H,2-6H2,1H3,(H,22,23);1,11H
InChIKeyLDBOMKQQDARBCG-UHFFFAOYSA-N
MW561.44 g/mol
LogP1.25
Rot. Bonds5

About 5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid (PubChem CID 137243601) has the molecular formula C22H20FN7O10 and a molecular weight of 561.44 g/mol. Its IUPAC name is 5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
PubChem CID137243601
Molecular FormulaC22H20FN7O10
Molecular Weight561.44 g/mol
Exact Mass561.13
IUPAC Name5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.O=[N+]([O-])c1cc([N+](=O)[O-])c2no[n+]([O-])c2c1O
InChIInChI=1S/C16H18FN3O3.C6H2N4O7/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20;11-6-3(9(14)15)1-2(8(12)13)4-5(6)10(16)17-7-4/h7-9,18H,2-6H2,1H3,(H,22,23);1,11H
InChIKeyLDBOMKQQDARBCG-UHFFFAOYSA-N
XLogP1.25
TPSA234.05 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.44
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
The IUPAC name of 5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid (CID 137243601) is 5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid.
What is the SMILES notation for 5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
The canonical SMILES for 5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.O=[N+]([O-])c1cc([N+](=O)[O-])c2no[n+]([O-])c2c1O.
What is the InChIKey of 5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
The InChIKey is LDBOMKQQDARBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3.C6H2N4O7/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20;11-6-3(9(14)15)1-2(8(12)13)4-5(6)10(16)17-7-4/h7-9,18H,2-6H2,1H3,(H,22,23);1,11H.
What are the key properties of 5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid has a molecular weight of 561.44 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 137243601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).