4-(2-fluoroethyl)-N-[1-(3-fluoro-5-hydroxy-2-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide

C24H25BF2N4O7 — CID 158386273

About 4-(2-fluoroethyl)-N-[1-(3-fluoro-5-hydroxy-2-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide

4-(2-fluoroethyl)-N-[1-(3-fluoro-5-hydroxy-2-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide (PubChem CID 158386273) has the molecular formula C24H25BF2N4O7 and a molecular weight of 530.29 g/mol. Its IUPAC name is 4-(2-fluoroethyl)-N-[1-(3-fluoro-5-hydroxy-2-pyridinyl)-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-(2-fluoroethyl)-N-[1-(3-fluoro-5-hydroxy-2-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide
• PubChem CID: 158386273
• Molecular Formula: C24H25BF2N4O7
• Molecular Weight: 530.29 g/mol
• Exact Mass: 530.18
• IUPAC Name: 4-(2-fluoroethyl)-N-[1-(3-fluoro-5-hydroxy-2-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide
• SMILES: Cc1cccc2c1OB(O)[C@@H](CC(=O)C(NC(=O)N1CCN(CCF)C(=O)C1=O)c1ncc(O)cc1F)C2
• InChI: InChI=1S/C24H25BF2N4O7/c1-13-3-2-4-14-9-15(25(37)38-21(13)14)10-18(33)20(19-17(27)11-16(32)12-28-19)29-24(36)31-8-7-30(6-5-26)22(34)23(31)35/h2-4,11-12,15,20,32,37H,5-10H2,1H3,(H,29,36)/t15-,20?/m1/s1
• InChIKey: SPTDDABQNAYHTP-IWPPFLRJSA-N
• XLogP: 1.07
• TPSA: 149.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.29
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 4-(2-fluoroethyl)-N-[1-(3-fluoro-5-hydroxy-2-pyridinyl)-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-(2-fluoroethyl)-N-[1-(3-fluoro-5-hydroxy-2-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide (CID 158386273) is 4-(2-fluoroethyl)-N-[1-(3-fluoro-5-hydroxy-2-pyridinyl)-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-(2-fluoroethyl)-N-[1-(3-fluoro-5-hydroxy-2-pyridinyl)-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-(2-fluoroethyl)-N-[1-(3-fluoro-5-hydroxy-2-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide is Cc1cccc2c1OB(O)[C@@H](CC(=O)C(NC(=O)N1CCN(CCF)C(=O)C1=O)c1ncc(O)cc1F)C2.

What is the InChIKey of 4-(2-fluoroethyl)-N-[1-(3-fluoro-5-hydroxy-2-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide?

The InChIKey is SPTDDABQNAYHTP-IWPPFLRJSA-N. The full InChI is InChI=1S/C24H25BF2N4O7/c1-13-3-2-4-14-9-15(25(37)38-21(13)14)10-18(33)20(19-17(27)11-16(32)12-28-19)29-24(36)31-8-7-30(6-5-26)22(34)23(31)35/h2-4,11-12,15,20,32,37H,5-10H2,1H3,(H,29,36)/t15-,20?/m1/s1.

What are the key properties of 4-(2-fluoroethyl)-N-[1-(3-fluoro-5-hydroxy-2-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide?

4-(2-fluoroethyl)-N-[1-(3-fluoro-5-hydroxy-2-pyridinyl)-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 530.29 g/mol, XLogP of 1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-fluoroethyl)-N-[1-(3-fluoro-5-hydroxy-2-pyridinyl)-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 158386273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).