[4-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy-1-dihydroxyphosphanylbutyl]phosphonous acid

C23H32FN3O8P2 — CID 143406793

About [4-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy-1-dihydroxyphosphanylbutyl]phosphonous acid

[4-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy-1-dihydroxyphosphanylbutyl]phosphonous acid (PubChem CID 143406793) has the molecular formula C23H32FN3O8P2 and a molecular weight of 559.47 g/mol. Its IUPAC name is [4-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy-1-dihydroxyphosphanylbutyl]phosphonous acid.

Molecular Properties

• Compound Name: [4-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy-1-dihydroxyphosphanylbutyl]phosphonous acid
• PubChem CID: 143406793
• Molecular Formula: C23H32FN3O8P2
• Molecular Weight: 559.47 g/mol
• Exact Mass: 559.16
• IUPAC Name: [4-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy-1-dihydroxyphosphanylbutyl]phosphonous acid
• SMILES: COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)OCCCC(P(O)O)P(O)O)cn(C3CC3)c12
• InChI: InChI=1S/C23H32FN3O8P2/c1-13-11-26(8-7-25-13)20-17(24)10-15-19(22(20)34-2)27(14-5-6-14)12-16(21(15)28)23(29)35-9-3-4-18(36(30)31)37(32)33/h10,12-14,18,25,30-33H,3-9,11H2,1-2H3
• InChIKey: VTJAEEXKYCZSHK-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 153.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.47
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy-1-dihydroxyphosphanylbutyl]phosphonous acid?

The IUPAC name of [4-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy-1-dihydroxyphosphanylbutyl]phosphonous acid (CID 143406793) is [4-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy-1-dihydroxyphosphanylbutyl]phosphonous acid.

What is the SMILES notation for [4-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy-1-dihydroxyphosphanylbutyl]phosphonous acid?

The canonical SMILES for [4-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy-1-dihydroxyphosphanylbutyl]phosphonous acid is COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)OCCCC(P(O)O)P(O)O)cn(C3CC3)c12.

What is the InChIKey of [4-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy-1-dihydroxyphosphanylbutyl]phosphonous acid?

The InChIKey is VTJAEEXKYCZSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O8P2/c1-13-11-26(8-7-25-13)20-17(24)10-15-19(22(20)34-2)27(14-5-6-14)12-16(21(15)28)23(29)35-9-3-4-18(36(30)31)37(32)33/h10,12-14,18,25,30-33H,3-9,11H2,1-2H3.

What are the key properties of [4-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy-1-dihydroxyphosphanylbutyl]phosphonous acid?

[4-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy-1-dihydroxyphosphanylbutyl]phosphonous acid has a molecular weight of 559.47 g/mol, XLogP of 2.14, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy-1-dihydroxyphosphanylbutyl]phosphonous acid is sourced from PubChem (CID 143406793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).