7-[(3R,4S)-4-amino-3-methylpiperidin-1-yl]-1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C24H24F3N3O3 — CID 69021350

About 7-[(3R,4S)-4-amino-3-methylpiperidin-1-yl]-1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[(3R,4S)-4-amino-3-methylpiperidin-1-yl]-1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 69021350) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is 7-[(3R,4S)-4-amino-3-methylpiperidin-1-yl]-1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(3R,4S)-4-amino-3-methylpiperidin-1-yl]-1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 69021350
• Molecular Formula: C24H24F3N3O3
• Molecular Weight: 459.47 g/mol
• Exact Mass: 459.18
• IUPAC Name: 7-[(3R,4S)-4-amino-3-methylpiperidin-1-yl]-1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CCc1c(N2CC[C@H](N)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c12
• InChI: InChI=1S/C24H24F3N3O3/c1-3-14-21-15(9-18(27)22(14)29-7-6-19(28)12(2)10-29)23(31)16(24(32)33)11-30(21)20-5-4-13(25)8-17(20)26/h4-5,8-9,11-12,19H,3,6-7,10,28H2,1-2H3,(H,32,33)/t12-,19+/m1/s1
• InChIKey: QHCUWXGKRRWDPY-BLVKFPJESA-N
• XLogP: 3.84
• TPSA: 88.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.47
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4S)-4-amino-3-methylpiperidin-1-yl]-1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[(3R,4S)-4-amino-3-methylpiperidin-1-yl]-1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 69021350) is 7-[(3R,4S)-4-amino-3-methylpiperidin-1-yl]-1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[(3R,4S)-4-amino-3-methylpiperidin-1-yl]-1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[(3R,4S)-4-amino-3-methylpiperidin-1-yl]-1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCc1c(N2CC[C@H](N)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c12.

What is the InChIKey of 7-[(3R,4S)-4-amino-3-methylpiperidin-1-yl]-1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is QHCUWXGKRRWDPY-BLVKFPJESA-N. The full InChI is InChI=1S/C24H24F3N3O3/c1-3-14-21-15(9-18(27)22(14)29-7-6-19(28)12(2)10-29)23(31)16(24(32)33)11-30(21)20-5-4-13(25)8-17(20)26/h4-5,8-9,11-12,19H,3,6-7,10,28H2,1-2H3,(H,32,33)/t12-,19+/m1/s1.

What are the key properties of 7-[(3R,4S)-4-amino-3-methylpiperidin-1-yl]-1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[(3R,4S)-4-amino-3-methylpiperidin-1-yl]-1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 459.47 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3R,4S)-4-amino-3-methylpiperidin-1-yl]-1-(2,4-difluorophenyl)-8-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 69021350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).