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

C22H18BFN4O8 — CID 150024647

IUPAC(3R)-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]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)c1c[nH]ccc1=O)c1ncc(O)cc1F)C2
InChIInChI=1S/C22H18BFN4O8/c24-14-7-11(29)8-26-17(14)18(28-20(31)13-9-25-5-4-15(13)30)21(32)27-16-6-10-2-1-3-12(22(33)34)19(10)36-23(16)35/h1-5,7-9,16,18,29,35H,6H2,(H,25,30)(H,27,32)(H,28,31)(H,33,34)/t16-,18?/m0/s1
InChIKeyDFZDHAUADQCHRC-ATNAJCNCSA-N
MW496.22 g/mol
LogP-0.08
Rot. Bonds6

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

(3R)-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 150024647) has the molecular formula C22H18BFN4O8 and a molecular weight of 496.22 g/mol. Its IUPAC name is (3R)-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID150024647
Molecular FormulaC22H18BFN4O8
Molecular Weight496.22 g/mol
Exact Mass496.12
IUPAC Name(3R)-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]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)c1c[nH]ccc1=O)c1ncc(O)cc1F)C2
InChIInChI=1S/C22H18BFN4O8/c24-14-7-11(29)8-26-17(14)18(28-20(31)13-9-25-5-4-15(13)30)21(32)27-16-6-10-2-1-3-12(22(33)34)19(10)36-23(16)35/h1-5,7-9,16,18,29,35H,6H2,(H,25,30)(H,27,32)(H,28,31)(H,33,34)/t16-,18?/m0/s1
InChIKeyDFZDHAUADQCHRC-ATNAJCNCSA-N
XLogP-0.08
TPSA190.94 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.22
LogP ≤ 5-0.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R)-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 150024647) is (3R)-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]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)c1c[nH]ccc1=O)c1ncc(O)cc1F)C2.
What is the InChIKey of (3R)-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is DFZDHAUADQCHRC-ATNAJCNCSA-N. The full InChI is InChI=1S/C22H18BFN4O8/c24-14-7-11(29)8-26-17(14)18(28-20(31)13-9-25-5-4-15(13)30)21(32)27-16-6-10-2-1-3-12(22(33)34)19(10)36-23(16)35/h1-5,7-9,16,18,29,35H,6H2,(H,25,30)(H,27,32)(H,28,31)(H,33,34)/t16-,18?/m0/s1.
What are the key properties of (3R)-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 496.22 g/mol, XLogP of -0.08, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 150024647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).