(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(2-fluoro-6-oxo-1H-pyridin-3-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C24H24BFN4O9 — CID 160893738

IUPAC(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(2-fluoro-6-oxo-1H-pyridin-3-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ccc(=O)[nH]c2F)C(=O)C1=O
InChIInChI=1S/C24H24BFN4O9/c1-2-29-8-9-30(22(34)21(29)33)24(37)28-18(14-6-7-17(32)27-20(14)26)16(31)11-13-10-12-4-3-5-15(23(35)36)19(12)39-25(13)38/h3-7,13,18,38H,2,8-11H2,1H3,(H,27,32)(H,28,37)(H,35,36)/t13-,18?/m1/s1
InChIKeySOPIUSLUVRASFZ-YJJYDOSJSA-N
MW542.29 g/mol
LogP0.10
Rot. Bonds7

About (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(2-fluoro-6-oxo-1H-pyridin-3-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(2-fluoro-6-oxo-1H-pyridin-3-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 160893738) has the molecular formula C24H24BFN4O9 and a molecular weight of 542.29 g/mol. Its IUPAC name is (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(2-fluoro-6-oxo-1H-pyridin-3-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(2-fluoro-6-oxo-1H-pyridin-3-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID160893738
Molecular FormulaC24H24BFN4O9
Molecular Weight542.29 g/mol
Exact Mass542.16
IUPAC Name(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(2-fluoro-6-oxo-1H-pyridin-3-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ccc(=O)[nH]c2F)C(=O)C1=O
InChIInChI=1S/C24H24BFN4O9/c1-2-29-8-9-30(22(34)21(29)33)24(37)28-18(14-6-7-17(32)27-20(14)26)16(31)11-13-10-12-4-3-5-15(23(35)36)19(12)39-25(13)38/h3-7,13,18,38H,2,8-11H2,1H3,(H,27,32)(H,28,37)(H,35,36)/t13-,18?/m1/s1
InChIKeySOPIUSLUVRASFZ-YJJYDOSJSA-N
XLogP0.10
TPSA186.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.29
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

Analyze (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(2-fluoro-6-oxo-1H-pyridin-3-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

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Related Compounds

(3R)-3-[[2-[4-[(2-aminoacetyl)amino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76900596
(3R)-2-hydroxy-3-[[2-(4-piperazin-1-ylcyclohexyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76901722
(R)-2-hydroxy-3-(2-(trans-4-(2-(methylamino)ethylamino)cyclohexyl)acetamido)-3,4-dihydro-2H-benzo[e][1,2]oxaborinine-8-carboxylic acid
CID 76902684
(3R)-3-[[(2R)-2-(4-carboxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 156746647
US12173018, Example 164
CID 146983868
US12173018, Example 157
CID 147239914
US12173018, Example 155
CID 147596836
US12173018, Example 156
CID 147596837
US12173018, Example 110
CID 148323925
US12173018, Example 133
CID 148468215
US12173018, Example 113
CID 148769106
US12173018, Example 187
CID 149612454

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(2-fluoro-6-oxo-1H-pyridin-3-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(2-fluoro-6-oxo-1H-pyridin-3-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 160893738) is (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(2-fluoro-6-oxo-1H-pyridin-3-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(2-fluoro-6-oxo-1H-pyridin-3-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(2-fluoro-6-oxo-1H-pyridin-3-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ccc(=O)[nH]c2F)C(=O)C1=O.
What is the InChIKey of (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(2-fluoro-6-oxo-1H-pyridin-3-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is SOPIUSLUVRASFZ-YJJYDOSJSA-N. The full InChI is InChI=1S/C24H24BFN4O9/c1-2-29-8-9-30(22(34)21(29)33)24(37)28-18(14-6-7-17(32)27-20(14)26)16(31)11-13-10-12-4-3-5-15(23(35)36)19(12)39-25(13)38/h3-7,13,18,38H,2,8-11H2,1H3,(H,27,32)(H,28,37)(H,35,36)/t13-,18?/m1/s1.
What are the key properties of (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(2-fluoro-6-oxo-1H-pyridin-3-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(2-fluoro-6-oxo-1H-pyridin-3-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 542.29 g/mol, XLogP of 0.10, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(2-fluoro-6-oxo-1H-pyridin-3-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 160893738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).