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

C29H23Cl2FN6O3 — CID 67695795

About 8-chloro-7-[4-(2-chlorophenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid

8-chloro-7-[4-(2-chlorophenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid (PubChem CID 67695795) has the molecular formula C29H23Cl2FN6O3 and a molecular weight of 593.45 g/mol. Its IUPAC name is 8-chloro-7-[4-(2-chlorophenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-chloro-7-[4-(2-chlorophenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid
• PubChem CID: 67695795
• Molecular Formula: C29H23Cl2FN6O3
• Molecular Weight: 593.45 g/mol
• Exact Mass: 592.12
• IUPAC Name: 8-chloro-7-[4-(2-chlorophenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(-c2ccc(Cn3ccnn3)cc2)c2c(Cl)c(N3CCN(c4ccccc4Cl)CC3)c(F)cc2c1=O
• InChI: InChI=1S/C29H23Cl2FN6O3/c30-22-3-1-2-4-24(22)35-11-13-36(14-12-35)27-23(32)15-20-26(25(27)31)38(17-21(28(20)39)29(40)41)19-7-5-18(6-8-19)16-37-10-9-33-34-37/h1-10,15,17H,11-14,16H2,(H,40,41)
• InChIKey: GAFPDBZVTKISNH-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 96.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.45
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-[4-(2-chlorophenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid?

The IUPAC name of 8-chloro-7-[4-(2-chlorophenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid (CID 67695795) is 8-chloro-7-[4-(2-chlorophenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid.

What is the SMILES notation for 8-chloro-7-[4-(2-chlorophenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid?

The canonical SMILES for 8-chloro-7-[4-(2-chlorophenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid is O=C(O)c1cn(-c2ccc(Cn3ccnn3)cc2)c2c(Cl)c(N3CCN(c4ccccc4Cl)CC3)c(F)cc2c1=O.

What is the InChIKey of 8-chloro-7-[4-(2-chlorophenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid?

The InChIKey is GAFPDBZVTKISNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2FN6O3/c30-22-3-1-2-4-24(22)35-11-13-36(14-12-35)27-23(32)15-20-26(25(27)31)38(17-21(28(20)39)29(40)41)19-7-5-18(6-8-19)16-37-10-9-33-34-37/h1-10,15,17H,11-14,16H2,(H,40,41).

What are the key properties of 8-chloro-7-[4-(2-chlorophenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid?

8-chloro-7-[4-(2-chlorophenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid has a molecular weight of 593.45 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-7-[4-(2-chlorophenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 67695795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).