4-ethyl-N-[1-(2-fluoro-6-oxo-1H-pyridin-3-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide

C24H26BFN4O7 — CID 157233141

About 4-ethyl-N-[1-(2-fluoro-6-oxo-1H-pyridin-3-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide

4-ethyl-N-[1-(2-fluoro-6-oxo-1H-pyridin-3-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide (PubChem CID 157233141) has the molecular formula C24H26BFN4O7 and a molecular weight of 512.30 g/mol. Its IUPAC name is 4-ethyl-N-[1-(2-fluoro-6-oxo-1H-pyridin-3-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-ethyl-N-[1-(2-fluoro-6-oxo-1H-pyridin-3-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide
• PubChem CID: 157233141
• Molecular Formula: C24H26BFN4O7
• Molecular Weight: 512.30 g/mol
• Exact Mass: 512.19
• IUPAC Name: 4-ethyl-N-[1-(2-fluoro-6-oxo-1H-pyridin-3-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide
• SMILES: CCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C)c3OB2O)c2ccc(=O)[nH]c2F)C(=O)C1=O
• InChI: InChI=1S/C24H26BFN4O7/c1-3-29-9-10-30(23(34)22(29)33)24(35)28-19(16-7-8-18(32)27-21(16)26)17(31)12-15-11-14-6-4-5-13(2)20(14)37-25(15)36/h4-8,15,19,36H,3,9-12H2,1-2H3,(H,27,32)(H,28,35)/t15-,19?/m1/s1
• InChIKey: NKQFKJDZVXJHOJ-NYRJJRHWSA-N
• XLogP: 0.71
• TPSA: 149.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.30
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[1-(2-fluoro-6-oxo-1H-pyridin-3-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide?

The IUPAC name of 4-ethyl-N-[1-(2-fluoro-6-oxo-1H-pyridin-3-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide (CID 157233141) is 4-ethyl-N-[1-(2-fluoro-6-oxo-1H-pyridin-3-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide.

What is the SMILES notation for 4-ethyl-N-[1-(2-fluoro-6-oxo-1H-pyridin-3-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide?

The canonical SMILES for 4-ethyl-N-[1-(2-fluoro-6-oxo-1H-pyridin-3-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide is CCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C)c3OB2O)c2ccc(=O)[nH]c2F)C(=O)C1=O.

What is the InChIKey of 4-ethyl-N-[1-(2-fluoro-6-oxo-1H-pyridin-3-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide?

The InChIKey is NKQFKJDZVXJHOJ-NYRJJRHWSA-N. The full InChI is InChI=1S/C24H26BFN4O7/c1-3-29-9-10-30(23(34)22(29)33)24(35)28-19(16-7-8-18(32)27-21(16)26)17(31)12-15-11-14-6-4-5-13(2)20(14)37-25(15)36/h4-8,15,19,36H,3,9-12H2,1-2H3,(H,27,32)(H,28,35)/t15-,19?/m1/s1.

What are the key properties of 4-ethyl-N-[1-(2-fluoro-6-oxo-1H-pyridin-3-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide?

4-ethyl-N-[1-(2-fluoro-6-oxo-1H-pyridin-3-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide has a molecular weight of 512.30 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-N-[1-(2-fluoro-6-oxo-1H-pyridin-3-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 157233141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).