CID 88745389

C17H20FN3NaO6S — CID 88745389

IUPAC—
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CS(=O)(=O)O)CC3)cc21.[Na]
InChIInChI=1S/C17H20FN3O6S.Na/c1-2-20-9-12(17(23)24)16(22)11-7-13(18)15(8-14(11)20)21-5-3-19(4-6-21)10-28(25,26)27;/h7-9H,2-6,10H2,1H3,(H,23,24)(H,25,26,27);
InChIKeyJBSCGAISVCPXRB-UHFFFAOYSA-N
MW436.42 g/mol
LogP0.45
Rot. Bonds5

About CID 88745389

CID 88745389 (PubChem CID 88745389) has the molecular formula C17H20FN3NaO6S and a molecular weight of 436.42 g/mol.

Molecular Properties

Compound NameCID 88745389
PubChem CID88745389
Molecular FormulaC17H20FN3NaO6S
Molecular Weight436.42 g/mol
Exact Mass436.10
IUPAC Name—
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CS(=O)(=O)O)CC3)cc21.[Na]
InChIInChI=1S/C17H20FN3O6S.Na/c1-2-20-9-12(17(23)24)16(22)11-7-13(18)15(8-14(11)20)21-5-3-19(4-6-21)10-28(25,26)27;/h7-9H,2-6,10H2,1H3,(H,23,24)(H,25,26,27);
InChIKeyJBSCGAISVCPXRB-UHFFFAOYSA-N
XLogP0.45
TPSA120.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydron;methanesulfonate
CID 24883450
1-ethyl-6-fluoro-7-[4-(2-hydrazinyl-2-oxoethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 11487043
1-ethyl-6-fluoro-7-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 142486558
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
7-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10481296
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

Frequently Asked Questions

What is the IUPAC name of CID 88745389?
The IUPAC name of CID 88745389 (CID 88745389) is not available.
What is the SMILES notation for CID 88745389?
The canonical SMILES for CID 88745389 is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CS(=O)(=O)O)CC3)cc21.[Na].
What is the InChIKey of CID 88745389?
The InChIKey is JBSCGAISVCPXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O6S.Na/c1-2-20-9-12(17(23)24)16(22)11-7-13(18)15(8-14(11)20)21-5-3-19(4-6-21)10-28(25,26)27;/h7-9H,2-6,10H2,1H3,(H,23,24)(H,25,26,27);.
What are the key properties of CID 88745389?
CID 88745389 has a molecular weight of 436.42 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88745389 is sourced from PubChem (CID 88745389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).