1-ethyl-6-fluoro-7-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C26H26FN5O3 — CID 142486523

About 1-ethyl-6-fluoro-7-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-ethyl-6-fluoro-7-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 142486523) has the molecular formula C26H26FN5O3 and a molecular weight of 475.52 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-7-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-ethyl-6-fluoro-7-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 142486523
• Molecular Formula: C26H26FN5O3
• Molecular Weight: 475.52 g/mol
• Exact Mass: 475.20
• IUPAC Name: 1-ethyl-6-fluoro-7-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(-n5ccnc5)cc4)CC3)cc21
• InChI: InChI=1S/C26H26FN5O3/c1-2-30-16-21(26(34)35)25(33)20-13-22(27)24(14-23(20)30)31-11-9-29(10-12-31)15-18-3-5-19(6-4-18)32-8-7-28-17-32/h3-8,13-14,16-17H,2,9-12,15H2,1H3,(H,34,35)
• InChIKey: OSDKAVUHGMAZKV-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.52
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-7-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-ethyl-6-fluoro-7-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 142486523) is 1-ethyl-6-fluoro-7-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-ethyl-6-fluoro-7-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-ethyl-6-fluoro-7-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(-n5ccnc5)cc4)CC3)cc21.

What is the InChIKey of 1-ethyl-6-fluoro-7-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is OSDKAVUHGMAZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3/c1-2-30-16-21(26(34)35)25(33)20-13-22(27)24(14-23(20)30)31-11-9-29(10-12-31)15-18-3-5-19(6-4-18)32-8-7-28-17-32/h3-8,13-14,16-17H,2,9-12,15H2,1H3,(H,34,35).

What are the key properties of 1-ethyl-6-fluoro-7-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

1-ethyl-6-fluoro-7-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 475.52 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-6-fluoro-7-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 142486523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).