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

C21H30F2N4O9 — CID 25064413

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

2-aminobutanedioic acid;1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;dihydrate (PubChem CID 25064413) has the molecular formula C21H30F2N4O9 and a molecular weight of 520.49 g/mol. Its IUPAC name is 2-aminobutanedioic acid;1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;dihydrate.

Molecular Properties

• Compound Name: 2-aminobutanedioic acid;1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;dihydrate
• PubChem CID: 25064413
• Molecular Formula: C21H30F2N4O9
• Molecular Weight: 520.49 g/mol
• Exact Mass: 520.20
• IUPAC Name: 2-aminobutanedioic acid;1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;dihydrate
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.NC(CC(=O)O)C(=O)O.O.O
• InChI: InChI=1S/C17H19F2N3O3.C4H7NO4.2H2O/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);2*1H2
• InChIKey: RYVZVCRAQKUWIH-UHFFFAOYSA-N
• XLogP: -0.98
• TPSA: 238.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.49
LogP ≤ 5	-0.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-aminobutanedioic acid;1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;dihydrate (CID 25064413) is 2-aminobutanedioic acid;1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;dihydrate.

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

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

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

The InChIKey is RYVZVCRAQKUWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O3.C4H7NO4.2H2O/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);2*1H2.

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

2-aminobutanedioic acid;1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;dihydrate has a molecular weight of 520.49 g/mol, XLogP of -0.98, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminobutanedioic acid;1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;dihydrate is sourced from PubChem (CID 25064413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).