7-[4-[bis(diethoxyphosphoryl)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C26H38FN3O9P2 — CID 11828239

IUPAC7-[4-[bis(diethoxyphosphoryl)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCOP(=O)(OCC)C(N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)P(=O)(OCC)OCC
InChIInChI=1S/C26H38FN3O9P2/c1-5-36-40(34,37-6-2)26(41(35,38-7-3)39-8-4)29-13-11-28(12-14-29)23-16-22-19(15-21(23)27)24(31)20(25(32)33)17-30(22)18-9-10-18/h15-18,26H,5-14H2,1-4H3,(H,32,33)
InChIKeyRVGHKHGPYXZSOD-UHFFFAOYSA-N
MW617.55 g/mol
LogP5.11
Rot. Bonds14

About 7-[4-[bis(diethoxyphosphoryl)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[bis(diethoxyphosphoryl)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 11828239) has the molecular formula C26H38FN3O9P2 and a molecular weight of 617.55 g/mol. Its IUPAC name is 7-[4-[bis(diethoxyphosphoryl)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-[bis(diethoxyphosphoryl)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID11828239
Molecular FormulaC26H38FN3O9P2
Molecular Weight617.55 g/mol
Exact Mass617.21
IUPAC Name7-[4-[bis(diethoxyphosphoryl)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCOP(=O)(OCC)C(N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)P(=O)(OCC)OCC
InChIInChI=1S/C26H38FN3O9P2/c1-5-36-40(34,37-6-2)26(41(35,38-7-3)39-8-4)29-13-11-28(12-14-29)23-16-22-19(15-21(23)27)24(31)20(25(32)33)17-30(22)18-9-10-18/h15-18,26H,5-14H2,1-4H3,(H,32,33)
InChIKeyRVGHKHGPYXZSOD-UHFFFAOYSA-N
XLogP5.11
TPSA136.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.55
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 7-[4-[bis(diethoxyphosphoryl)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
1-cyclopropyl-6-fluoro-4-oxo-7-[4-(1,3,4-trihydroxybutyl)piperazin-1-yl]quinoline-3-carboxylic acid
CID 21274482
1-cyclopropyl-6-fluoro-7-(4-iodopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 129154415
1-cyclopropyl-7-[4-(3-ethoxy-3-oxopropyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 13337935
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;propanoic acid
CID 174787606
1-cyclopropyl-6-fluoro-4-oxo-7-[4-(2-propylpentanoyl)piperazin-1-yl]quinoline-3-carboxylic acid
CID 71454798
1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-N-propan-2-ylquinoline-3-carboxamide
CID 46861228
7-[4-[(E)-4-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10078540
1-cyclopropyl-7-[4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 21274484
1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 45482297
1-cyclopropyl-6-fluoro-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 91008490
1-cyclopropyl-7-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 13326831

Frequently Asked Questions

What is the IUPAC name of 7-[4-[bis(diethoxyphosphoryl)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[4-[bis(diethoxyphosphoryl)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 11828239) is 7-[4-[bis(diethoxyphosphoryl)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-[bis(diethoxyphosphoryl)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-[bis(diethoxyphosphoryl)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCOP(=O)(OCC)C(N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)P(=O)(OCC)OCC.
What is the InChIKey of 7-[4-[bis(diethoxyphosphoryl)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is RVGHKHGPYXZSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FN3O9P2/c1-5-36-40(34,37-6-2)26(41(35,38-7-3)39-8-4)29-13-11-28(12-14-29)23-16-22-19(15-21(23)27)24(31)20(25(32)33)17-30(22)18-9-10-18/h15-18,26H,5-14H2,1-4H3,(H,32,33).
What are the key properties of 7-[4-[bis(diethoxyphosphoryl)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-[4-[bis(diethoxyphosphoryl)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 617.55 g/mol, XLogP of 5.11, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[bis(diethoxyphosphoryl)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 11828239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).