1-cyclopropyl-7-[4-[3-[5-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]-2-diethylphosphoryloxyphenyl]-3-methylbutanoyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C41H59FN3O12P3 — CID 86624893

IUPAC1-cyclopropyl-7-[4-[3-[5-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]-2-diethylphosphoryloxyphenyl]-3-methylbutanoyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCCOP(=O)(CP(=O)(OCC)c1ccc(OP(=O)(CC)CC)c(C(C)(C)CC(=O)N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)CC2C)c1)OCC
InChIInChI=1S/C41H59FN3O12P3/c1-10-54-59(51,26-60(52,55-11-2)56-12-3)29-17-18-34(57-58(50,13-4)14-5)32(21-29)41(7,8)23-35(46)44-20-19-43(24-27(44)6)37-33(42)22-30-36(39(37)53-9)45(28-15-16-28)25-31(38(30)47)40(48)49/h17-18,21-22,25,27-28H,10-16,19-20,23-24,26H2,1-9H3,(H,48,49)
InChIKeyXJRNHOOIUWDDJM-UHFFFAOYSA-N
MW897.85 g/mol
LogP8.45
Rot. Bonds20

About 1-cyclopropyl-7-[4-[3-[5-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]-2-diethylphosphoryloxyphenyl]-3-methylbutanoyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[4-[3-[5-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]-2-diethylphosphoryloxyphenyl]-3-methylbutanoyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 86624893) has the molecular formula C41H59FN3O12P3 and a molecular weight of 897.85 g/mol. Its IUPAC name is 1-cyclopropyl-7-[4-[3-[5-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]-2-diethylphosphoryloxyphenyl]-3-methylbutanoyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-[4-[3-[5-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]-2-diethylphosphoryloxyphenyl]-3-methylbutanoyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID86624893
Molecular FormulaC41H59FN3O12P3
Molecular Weight897.85 g/mol
Exact Mass897.33
IUPAC Name1-cyclopropyl-7-[4-[3-[5-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]-2-diethylphosphoryloxyphenyl]-3-methylbutanoyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCCOP(=O)(CP(=O)(OCC)c1ccc(OP(=O)(CC)CC)c(C(C)(C)CC(=O)N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)CC2C)c1)OCC
InChIInChI=1S/C41H59FN3O12P3/c1-10-54-59(51,26-60(52,55-11-2)56-12-3)29-17-18-34(57-58(50,13-4)14-5)32(21-29)41(7,8)23-35(46)44-20-19-43(24-27(44)6)37-33(42)22-30-36(39(37)53-9)45(28-15-16-28)25-31(38(30)47)40(48)49/h17-18,21-22,25,27-28H,10-16,19-20,23-24,26H2,1-9H3,(H,48,49)
InChIKeyXJRNHOOIUWDDJM-UHFFFAOYSA-N
XLogP8.45
TPSA180.21 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.85
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-cyclopropyl-7-[4-[3-[5-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]-2-diethylphosphoryloxyphenyl]-3-methylbutanoyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

1-cyclopropyl-7-[4-[3-[5-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]-2-diethoxyphosphoryloxyphenyl]-3-methylbutanoyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 25138732
1-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methylpiperazin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 54771817
1-cyclopropyl-6-fluoro-7-[4-[2-(2-fluorophenyl)ethanethioyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 157223847
1-cyclopropyl-7-(4-dimethoxyphosphoryl-3-methylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 58600511
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-(2-oxopropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 54771367
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrobromide
CID 140541872
1-cyclopropyl-6-fluoro-7-[4-[hydroxy(phenoxy)phosphoryl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane
CID 143187243
[2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;[[[2-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxyacetyl]amino]-phosphonomethyl]phosphonic acid
CID 160989562
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 53232608
1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-hydroxyiminopropyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 54771587
methyl 1-cyclopropyl-7-(3,4-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 143406870
1-cyclopropyl-7-[3-(2,2-difluoro-1,3-dihydroxypropyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11775439

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[4-[3-[5-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]-2-diethylphosphoryloxyphenyl]-3-methylbutanoyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-[4-[3-[5-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]-2-diethylphosphoryloxyphenyl]-3-methylbutanoyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 86624893) is 1-cyclopropyl-7-[4-[3-[5-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]-2-diethylphosphoryloxyphenyl]-3-methylbutanoyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-[4-[3-[5-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]-2-diethylphosphoryloxyphenyl]-3-methylbutanoyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-[4-[3-[5-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]-2-diethylphosphoryloxyphenyl]-3-methylbutanoyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is CCOP(=O)(CP(=O)(OCC)c1ccc(OP(=O)(CC)CC)c(C(C)(C)CC(=O)N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)CC2C)c1)OCC.
What is the InChIKey of 1-cyclopropyl-7-[4-[3-[5-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]-2-diethylphosphoryloxyphenyl]-3-methylbutanoyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is XJRNHOOIUWDDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H59FN3O12P3/c1-10-54-59(51,26-60(52,55-11-2)56-12-3)29-17-18-34(57-58(50,13-4)14-5)32(21-29)41(7,8)23-35(46)44-20-19-43(24-27(44)6)37-33(42)22-30-36(39(37)53-9)45(28-15-16-28)25-31(38(30)47)40(48)49/h17-18,21-22,25,27-28H,10-16,19-20,23-24,26H2,1-9H3,(H,48,49).
What are the key properties of 1-cyclopropyl-7-[4-[3-[5-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]-2-diethylphosphoryloxyphenyl]-3-methylbutanoyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-7-[4-[3-[5-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]-2-diethylphosphoryloxyphenyl]-3-methylbutanoyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 897.85 g/mol, XLogP of 8.45, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-[4-[3-[5-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]-2-diethylphosphoryloxyphenyl]-3-methylbutanoyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 86624893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).