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

C23H23BFN5O9 — CID 151058753

IUPAC(3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-6-oxo-1H-pyridin-3-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ccc(=O)[nH]c2F)C(=O)C1=O
InChIInChI=1S/C23H23BFN5O9/c1-2-29-8-9-30(21(34)20(29)33)23(37)28-16(12-6-7-15(31)27-18(12)25)19(32)26-14-10-11-4-3-5-13(22(35)36)17(11)39-24(14)38/h3-7,14,16,38H,2,8-10H2,1H3,(H,26,32)(H,27,31)(H,28,37)(H,35,36)/t14-,16?/m0/s1
InChIKeyMFSBPFSUCIDAQQ-LBAUFKAWSA-N
MW543.27 g/mol
LogP-1.21
Rot. Bonds6

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

(3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-6-oxo-1H-pyridin-3-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 151058753) has the molecular formula C23H23BFN5O9 and a molecular weight of 543.27 g/mol. Its IUPAC name is (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-6-oxo-1H-pyridin-3-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-6-oxo-1H-pyridin-3-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID151058753
Molecular FormulaC23H23BFN5O9
Molecular Weight543.27 g/mol
Exact Mass543.16
IUPAC Name(3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-6-oxo-1H-pyridin-3-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ccc(=O)[nH]c2F)C(=O)C1=O
InChIInChI=1S/C23H23BFN5O9/c1-2-29-8-9-30(21(34)20(29)33)23(37)28-16(12-6-7-15(31)27-18(12)25)19(32)26-14-10-11-4-3-5-13(22(35)36)17(11)39-24(14)38/h3-7,14,16,38H,2,8-10H2,1H3,(H,26,32)(H,27,31)(H,28,37)(H,35,36)/t14-,16?/m0/s1
InChIKeyMFSBPFSUCIDAQQ-LBAUFKAWSA-N
XLogP-1.21
TPSA198.44 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.27
LogP ≤ 5-1.21
H-Bond Donors ≤ 55
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'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-6-oxo-1H-pyridin-3-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-6-oxo-1H-pyridin-3-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 151058753) is (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-6-oxo-1H-pyridin-3-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-6-oxo-1H-pyridin-3-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-6-oxo-1H-pyridin-3-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ccc(=O)[nH]c2F)C(=O)C1=O.
What is the InChIKey of (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-6-oxo-1H-pyridin-3-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is MFSBPFSUCIDAQQ-LBAUFKAWSA-N. The full InChI is InChI=1S/C23H23BFN5O9/c1-2-29-8-9-30(21(34)20(29)33)23(37)28-16(12-6-7-15(31)27-18(12)25)19(32)26-14-10-11-4-3-5-13(22(35)36)17(11)39-24(14)38/h3-7,14,16,38H,2,8-10H2,1H3,(H,26,32)(H,27,31)(H,28,37)(H,35,36)/t14-,16?/m0/s1.
What are the key properties of (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-6-oxo-1H-pyridin-3-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-6-oxo-1H-pyridin-3-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 543.27 g/mol, XLogP of -1.21, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-6-oxo-1H-pyridin-3-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 151058753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).