6-fluoro-4-oxo-7-(4-phenylpiperazin-1-yl)-1-[2-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid

C29H25FN6O3 — CID 67695556

About 6-fluoro-4-oxo-7-(4-phenylpiperazin-1-yl)-1-[2-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid

6-fluoro-4-oxo-7-(4-phenylpiperazin-1-yl)-1-[2-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid (PubChem CID 67695556) has the molecular formula C29H25FN6O3 and a molecular weight of 524.56 g/mol. Its IUPAC name is 6-fluoro-4-oxo-7-(4-phenylpiperazin-1-yl)-1-[2-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-fluoro-4-oxo-7-(4-phenylpiperazin-1-yl)-1-[2-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid
• PubChem CID: 67695556
• Molecular Formula: C29H25FN6O3
• Molecular Weight: 524.56 g/mol
• Exact Mass: 524.20
• IUPAC Name: 6-fluoro-4-oxo-7-(4-phenylpiperazin-1-yl)-1-[2-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(-c2ccccc2Cn2ccnn2)c2cc(N3CCN(c4ccccc4)CC3)c(F)cc2c1=O
• InChI: InChI=1S/C29H25FN6O3/c30-24-16-22-26(17-27(24)34-14-12-33(13-15-34)21-7-2-1-3-8-21)36(19-23(28(22)37)29(38)39)25-9-5-4-6-20(25)18-35-11-10-31-32-35/h1-11,16-17,19H,12-15,18H2,(H,38,39)
• InChIKey: WQQACRKIWSKCBP-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 96.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.56
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-oxo-7-(4-phenylpiperazin-1-yl)-1-[2-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid?

The IUPAC name of 6-fluoro-4-oxo-7-(4-phenylpiperazin-1-yl)-1-[2-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid (CID 67695556) is 6-fluoro-4-oxo-7-(4-phenylpiperazin-1-yl)-1-[2-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid.

What is the SMILES notation for 6-fluoro-4-oxo-7-(4-phenylpiperazin-1-yl)-1-[2-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid?

The canonical SMILES for 6-fluoro-4-oxo-7-(4-phenylpiperazin-1-yl)-1-[2-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid is O=C(O)c1cn(-c2ccccc2Cn2ccnn2)c2cc(N3CCN(c4ccccc4)CC3)c(F)cc2c1=O.

What is the InChIKey of 6-fluoro-4-oxo-7-(4-phenylpiperazin-1-yl)-1-[2-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid?

The InChIKey is WQQACRKIWSKCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O3/c30-24-16-22-26(17-27(24)34-14-12-33(13-15-34)21-7-2-1-3-8-21)36(19-23(28(22)37)29(38)39)25-9-5-4-6-20(25)18-35-11-10-31-32-35/h1-11,16-17,19H,12-15,18H2,(H,38,39).

What are the key properties of 6-fluoro-4-oxo-7-(4-phenylpiperazin-1-yl)-1-[2-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid?

6-fluoro-4-oxo-7-(4-phenylpiperazin-1-yl)-1-[2-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid has a molecular weight of 524.56 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-4-oxo-7-(4-phenylpiperazin-1-yl)-1-[2-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 67695556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).