8-chloro-9-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid

C24H18Cl2F2N4O3 — CID 18523236

About 8-chloro-9-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid

8-chloro-9-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid (PubChem CID 18523236) has the molecular formula C24H18Cl2F2N4O3 and a molecular weight of 519.34 g/mol. Its IUPAC name is 8-chloro-9-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 8-chloro-9-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
• PubChem CID: 18523236
• Molecular Formula: C24H18Cl2F2N4O3
• Molecular Weight: 519.34 g/mol
• Exact Mass: 518.07
• IUPAC Name: 8-chloro-9-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
• SMILES: Cn1cc(C(=O)O)c(=O)c2c3cc(N4CCN(c5ccc(F)c(Cl)c5)CC4)c(Cl)c(F)c3ncc21
• InChI: InChI=1S/C24H18Cl2F2N4O3/c1-30-11-14(24(34)35)23(33)19-13-9-17(20(26)21(28)22(13)29-10-18(19)30)32-6-4-31(5-7-32)12-2-3-16(27)15(25)8-12/h2-3,8-11H,4-7H2,1H3,(H,34,35)
• InChIKey: KRMISFNFCAICIQ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.34
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid?

The IUPAC name of 8-chloro-9-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid (CID 18523236) is 8-chloro-9-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid.

What is the SMILES notation for 8-chloro-9-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid?

The canonical SMILES for 8-chloro-9-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid is Cn1cc(C(=O)O)c(=O)c2c3cc(N4CCN(c5ccc(F)c(Cl)c5)CC4)c(Cl)c(F)c3ncc21.

What is the InChIKey of 8-chloro-9-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid?

The InChIKey is KRMISFNFCAICIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F2N4O3/c1-30-11-14(24(34)35)23(33)19-13-9-17(20(26)21(28)22(13)29-10-18(19)30)32-6-4-31(5-7-32)12-2-3-16(27)15(25)8-12/h2-3,8-11H,4-7H2,1H3,(H,34,35).

What are the key properties of 8-chloro-9-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid?

8-chloro-9-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid has a molecular weight of 519.34 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-9-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid is sourced from PubChem (CID 18523236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).