(2S)-2-aminobutanedioic acid;1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

C21H26F2N4O7 — CID 46911850

About (2S)-2-aminobutanedioic acid;1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

(2S)-2-aminobutanedioic acid;1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 46911850) has the molecular formula C21H26F2N4O7 and a molecular weight of 484.46 g/mol. Its IUPAC name is (2S)-2-aminobutanedioic acid;1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-aminobutanedioic acid;1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 46911850
• Molecular Formula: C21H26F2N4O7
• Molecular Weight: 484.46 g/mol
• Exact Mass: 484.18
• IUPAC Name: (2S)-2-aminobutanedioic acid;1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.N[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C17H19F2N3O3.C4H7NO4/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22;5-2(4(8)9)1-3(6)7/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25);2H,1,5H2,(H,6,7)(H,8,9)/t;2-/m.0/s1
• InChIKey: YCOJCBAVYZZKRS-WNQIDUERSA-N
• XLogP: 0.67
• TPSA: 175.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.46
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanedioic acid;1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of (2S)-2-aminobutanedioic acid;1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid (CID 46911850) is (2S)-2-aminobutanedioic acid;1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for (2S)-2-aminobutanedioic acid;1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for (2S)-2-aminobutanedioic acid;1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.N[C@@H](CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-aminobutanedioic acid;1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?

The InChIKey is YCOJCBAVYZZKRS-WNQIDUERSA-N. The full InChI is InChI=1S/C17H19F2N3O3.C4H7NO4/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22;5-2(4(8)9)1-3(6)7/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25);2H,1,5H2,(H,6,7)(H,8,9)/t;2-/m.0/s1.

What are the key properties of (2S)-2-aminobutanedioic acid;1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?

(2S)-2-aminobutanedioic acid;1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 484.46 g/mol, XLogP of 0.67, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-aminobutanedioic acid;1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 46911850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).