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

C23H22BF2N5O9 — CID 151953282

IUPAC(3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)C(NC(=O)N1CCN(CCF)C(=O)C1=O)c1ncc(O)cc1F)C2
InChIInChI=1S/C23H22BF2N5O9/c25-4-5-30-6-7-31(21(35)20(30)34)23(38)29-17(16-14(26)9-12(32)10-27-16)19(33)28-15-8-11-2-1-3-13(22(36)37)18(11)40-24(15)39/h1-3,9-10,15,17,32,39H,4-8H2,(H,28,33)(H,29,38)(H,36,37)/t15-,17?/m0/s1
InChIKeyTXCOONPXYVIQLA-MYJWUSKBSA-N
MW561.26 g/mol
LogP-0.84
Rot. Bonds7

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

(3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 151953282) has the molecular formula C23H22BF2N5O9 and a molecular weight of 561.26 g/mol. Its IUPAC name is (3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID151953282
Molecular FormulaC23H22BF2N5O9
Molecular Weight561.26 g/mol
Exact Mass561.15
IUPAC Name(3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)C(NC(=O)N1CCN(CCF)C(=O)C1=O)c1ncc(O)cc1F)C2
InChIInChI=1S/C23H22BF2N5O9/c25-4-5-30-6-7-31(21(35)20(30)34)23(38)29-17(16-14(26)9-12(32)10-27-16)19(33)28-15-8-11-2-1-3-13(22(36)37)18(11)40-24(15)39/h1-3,9-10,15,17,32,39H,4-8H2,(H,28,33)(H,29,38)(H,36,37)/t15-,17?/m0/s1
InChIKeyTXCOONPXYVIQLA-MYJWUSKBSA-N
XLogP-0.84
TPSA198.70 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.26
LogP ≤ 5-0.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 151953282) is (3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)C(NC(=O)N1CCN(CCF)C(=O)C1=O)c1ncc(O)cc1F)C2.
What is the InChIKey of (3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is TXCOONPXYVIQLA-MYJWUSKBSA-N. The full InChI is InChI=1S/C23H22BF2N5O9/c25-4-5-30-6-7-31(21(35)20(30)34)23(38)29-17(16-14(26)9-12(32)10-27-16)19(33)28-15-8-11-2-1-3-13(22(36)37)18(11)40-24(15)39/h1-3,9-10,15,17,32,39H,4-8H2,(H,28,33)(H,29,38)(H,36,37)/t15-,17?/m0/s1.
What are the key properties of (3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 561.26 g/mol, XLogP of -0.84, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(3-fluoro-5-hydroxy-2-pyridinyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 151953282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).