3-[[2-(5-amino-3-fluoro-2-pyridinyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C23H24BFN6O8 — CID 153367931

About 3-[[2-(5-amino-3-fluoro-2-pyridinyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

3-[[2-(5-amino-3-fluoro-2-pyridinyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 153367931) has the molecular formula C23H24BFN6O8 and a molecular weight of 542.29 g/mol. Its IUPAC name is 3-[[2-(5-amino-3-fluoro-2-pyridinyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-(5-amino-3-fluoro-2-pyridinyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 153367931
• Molecular Formula: C23H24BFN6O8
• Molecular Weight: 542.29 g/mol
• Exact Mass: 542.17
• IUPAC Name: 3-[[2-(5-amino-3-fluoro-2-pyridinyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: CCN1CCN(C(=O)NC(C(=O)NC2Cc3cccc(C(=O)O)c3OB2O)c2ncc(N)cc2F)C(=O)C1=O
• InChI: InChI=1S/C23H24BFN6O8/c1-2-30-6-7-31(21(34)20(30)33)23(37)29-17(16-14(25)9-12(26)10-27-16)19(32)28-15-8-11-4-3-5-13(22(35)36)18(11)39-24(15)38/h3-5,9-10,15,17,38H,2,6-8,26H2,1H3,(H,28,32)(H,29,37)(H,35,36)
• InChIKey: MDQSODIMAOZDFB-UHFFFAOYSA-N
• XLogP: -0.92
• TPSA: 204.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.29
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-amino-3-fluoro-2-pyridinyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of 3-[[2-(5-amino-3-fluoro-2-pyridinyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 153367931) is 3-[[2-(5-amino-3-fluoro-2-pyridinyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for 3-[[2-(5-amino-3-fluoro-2-pyridinyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for 3-[[2-(5-amino-3-fluoro-2-pyridinyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)NC2Cc3cccc(C(=O)O)c3OB2O)c2ncc(N)cc2F)C(=O)C1=O.

What is the InChIKey of 3-[[2-(5-amino-3-fluoro-2-pyridinyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is MDQSODIMAOZDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BFN6O8/c1-2-30-6-7-31(21(34)20(30)33)23(37)29-17(16-14(25)9-12(26)10-27-16)19(32)28-15-8-11-4-3-5-13(22(35)36)18(11)39-24(15)38/h3-5,9-10,15,17,38H,2,6-8,26H2,1H3,(H,28,32)(H,29,37)(H,35,36).

What are the key properties of 3-[[2-(5-amino-3-fluoro-2-pyridinyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

3-[[2-(5-amino-3-fluoro-2-pyridinyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 542.29 g/mol, XLogP of -0.92, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(5-amino-3-fluoro-2-pyridinyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 153367931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).