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

C41H59FN3O14P3 — CID 25138732

About 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

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 (PubChem CID 25138732) has the molecular formula C41H59FN3O14P3 and a molecular weight of 929.85 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 25138732
• Molecular Formula: C41H59FN3O14P3
• Molecular Weight: 929.85 g/mol
• Exact Mass: 929.32
• IUPAC Name: 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
• SMILES: CCOP(=O)(CP(=O)(OCC)c1ccc(OP(=O)(OCC)OCC)c(C(C)(C)CC(=O)N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)CC2C)c1)OCC
• InChI: InChI=1S/C41H59FN3O14P3/c1-10-54-60(50,26-61(51,55-11-2)56-12-3)29-17-18-34(59-62(52,57-13-4)58-14-5)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)
• InChIKey: GWAAXJXRXBYDLC-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 198.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.85
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOP(=O)(CP(=O)(OCC)c1ccc(OP(=O)(OCC)OCC)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-diethoxyphosphoryloxyphenyl]-3-methylbutanoyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is GWAAXJXRXBYDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H59FN3O14P3/c1-10-54-60(50,26-61(51,55-11-2)56-12-3)29-17-18-34(59-62(52,57-13-4)58-14-5)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-diethoxyphosphoryloxyphenyl]-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-diethoxyphosphoryloxyphenyl]-3-methylbutanoyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 929.85 g/mol, XLogP of 8.31, 22 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 25138732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).