1-cyclopropyl-6-fluoro-7-[4-[2-[[4-(4-methylphenyl)-5-oxo-2H-furan-3-yl]oxy]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C30H30FN3O6 — CID 90683332

About 1-cyclopropyl-6-fluoro-7-[4-[2-[[4-(4-methylphenyl)-5-oxo-2H-furan-3-yl]oxy]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[4-[2-[[4-(4-methylphenyl)-5-oxo-2H-furan-3-yl]oxy]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 90683332) has the molecular formula C30H30FN3O6 and a molecular weight of 547.58 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[2-[[4-(4-methylphenyl)-5-oxo-2H-furan-3-yl]oxy]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-7-[4-[2-[[4-(4-methylphenyl)-5-oxo-2H-furan-3-yl]oxy]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 90683332
• Molecular Formula: C30H30FN3O6
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.21
• IUPAC Name: 1-cyclopropyl-6-fluoro-7-[4-[2-[[4-(4-methylphenyl)-5-oxo-2H-furan-3-yl]oxy]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: Cc1ccc(C2=C(OCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)COC2=O)cc1
• InChI: InChI=1S/C30H30FN3O6/c1-18-2-4-19(5-3-18)27-26(17-40-30(27)38)39-13-12-32-8-10-33(11-9-32)25-15-24-21(14-23(25)31)28(35)22(29(36)37)16-34(24)20-6-7-20/h2-5,14-16,20H,6-13,17H2,1H3,(H,36,37)
• InChIKey: YECVSDWVXQEHLO-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 101.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.58
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[2-[[4-(4-methylphenyl)-5-oxo-2H-furan-3-yl]oxy]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[2-[[4-(4-methylphenyl)-5-oxo-2H-furan-3-yl]oxy]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 90683332) is 1-cyclopropyl-6-fluoro-7-[4-[2-[[4-(4-methylphenyl)-5-oxo-2H-furan-3-yl]oxy]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[4-[2-[[4-(4-methylphenyl)-5-oxo-2H-furan-3-yl]oxy]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[2-[[4-(4-methylphenyl)-5-oxo-2H-furan-3-yl]oxy]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is Cc1ccc(C2=C(OCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)COC2=O)cc1.

What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[4-[2-[[4-(4-methylphenyl)-5-oxo-2H-furan-3-yl]oxy]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is YECVSDWVXQEHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O6/c1-18-2-4-19(5-3-18)27-26(17-40-30(27)38)39-13-12-32-8-10-33(11-9-32)25-15-24-21(14-23(25)31)28(35)22(29(36)37)16-34(24)20-6-7-20/h2-5,14-16,20H,6-13,17H2,1H3,(H,36,37).

What are the key properties of 1-cyclopropyl-6-fluoro-7-[4-[2-[[4-(4-methylphenyl)-5-oxo-2H-furan-3-yl]oxy]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-7-[4-[2-[[4-(4-methylphenyl)-5-oxo-2H-furan-3-yl]oxy]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 547.58 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-7-[4-[2-[[4-(4-methylphenyl)-5-oxo-2H-furan-3-yl]oxy]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 90683332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).