1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hexadecanoic acid

C33H51F2N3O5 — CID 175295710

About 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hexadecanoic acid

1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hexadecanoic acid (PubChem CID 175295710) has the molecular formula C33H51F2N3O5 and a molecular weight of 607.78 g/mol. Its IUPAC name is 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hexadecanoic acid.

Molecular Properties

• Compound Name: 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hexadecanoic acid
• PubChem CID: 175295710
• Molecular Formula: C33H51F2N3O5
• Molecular Weight: 607.78 g/mol
• Exact Mass: 607.38
• IUPAC Name: 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hexadecanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)O.CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
• InChI: InChI=1S/C17H19F2N3O3.C16H32O2/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25);2-15H2,1H3,(H,17,18)
• InChIKey: MVOUYCDRCNRPGO-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 111.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.78
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hexadecanoic acid?

The IUPAC name of 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hexadecanoic acid (CID 175295710) is 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hexadecanoic acid.

What is the SMILES notation for 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hexadecanoic acid?

The canonical SMILES for 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hexadecanoic acid is CCCCCCCCCCCCCCCC(=O)O.CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.

What is the InChIKey of 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hexadecanoic acid?

The InChIKey is MVOUYCDRCNRPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O3.C16H32O2/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25);2-15H2,1H3,(H,17,18).

What are the key properties of 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hexadecanoic acid?

1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hexadecanoic acid has a molecular weight of 607.78 g/mol, XLogP of 7.35, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hexadecanoic acid is sourced from PubChem (CID 175295710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).