7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid

C18H21F2N3O4 — CID 14896583

About 7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid

7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 14896583) has the molecular formula C18H21F2N3O4 and a molecular weight of 381.38 g/mol. Its IUPAC name is 7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 14896583
• Molecular Formula: C18H21F2N3O4
• Molecular Weight: 381.38 g/mol
• Exact Mass: 381.15
• IUPAC Name: 7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2c(O)c(F)c(N3CC(C)NC(C)C3)c(F)c21
• InChI: InChI=1S/C18H21F2N3O4/c1-4-22-7-10(18(26)27)16(24)11-14(22)12(19)15(13(20)17(11)25)23-5-8(2)21-9(3)6-23/h7-9,21,25H,4-6H2,1-3H3,(H,26,27)
• InChIKey: YVWRTSXSFUXOJP-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 94.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.38
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid (CID 14896583) is 7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2c(O)c(F)c(N3CC(C)NC(C)C3)c(F)c21.

What is the InChIKey of 7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is YVWRTSXSFUXOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O4/c1-4-22-7-10(18(26)27)16(24)11-14(22)12(19)15(13(20)17(11)25)23-5-8(2)21-9(3)6-23/h7-9,21,25H,4-6H2,1-3H3,(H,26,27).

What are the key properties of 7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid?

7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 381.38 g/mol, XLogP of 1.89, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 14896583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).