7-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C24H22Cl2FN3O4 — CID 10481296

About 7-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 10481296) has the molecular formula C24H22Cl2FN3O4 and a molecular weight of 506.36 g/mol. Its IUPAC name is 7-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 10481296
• Molecular Formula: C24H22Cl2FN3O4
• Molecular Weight: 506.36 g/mol
• Exact Mass: 505.10
• IUPAC Name: 7-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)c4ccc(Cl)cc4Cl)CC3)cc21
• InChI: InChI=1S/C24H22Cl2FN3O4/c1-2-29-12-17(24(33)34)23(32)16-10-19(27)21(11-20(16)29)30-7-5-28(6-8-30)13-22(31)15-4-3-14(25)9-18(15)26/h3-4,9-12H,2,5-8,13H2,1H3,(H,33,34)
• InChIKey: MKDOPHDNKBADOO-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 82.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.36
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 10481296) is 7-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)c4ccc(Cl)cc4Cl)CC3)cc21.

What is the InChIKey of 7-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is MKDOPHDNKBADOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2FN3O4/c1-2-29-12-17(24(33)34)23(32)16-10-19(27)21(11-20(16)29)30-7-5-28(6-8-30)13-22(31)15-4-3-14(25)9-18(15)26/h3-4,9-12H,2,5-8,13H2,1H3,(H,33,34).

What are the key properties of 7-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 506.36 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10481296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).