(3R)-7-chloro-3-[[2-[(4-ethyl-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

C23H22BClFN5O9 — CID 150953100

IUPAC(3R)-7-chloro-3-[[2-[(4-ethyl-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
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3ccc(Cl)c(C(=O)O)c3OB2O)c2ncc(O)cc2F)C(=O)C1=O
InChIInChI=1S/C23H22BClFN5O9/c1-2-30-5-6-31(21(35)20(30)34)23(38)29-17(16-13(26)8-11(32)9-27-16)19(33)28-14-7-10-3-4-12(25)15(22(36)37)18(10)40-24(14)39/h3-4,8-9,14,17,32,39H,2,5-7H2,1H3,(H,28,33)(H,29,38)(H,36,37)/t14-,17?/m0/s1
InChIKeyLKMYWMMATXWXGW-MBIQTGHCSA-N
MW577.72 g/mol
LogP-0.14
Rot. Bonds6

About (3R)-7-chloro-3-[[2-[(4-ethyl-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)-7-chloro-3-[[2-[(4-ethyl-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 150953100) has the molecular formula C23H22BClFN5O9 and a molecular weight of 577.72 g/mol. Its IUPAC name is (3R)-7-chloro-3-[[2-[(4-ethyl-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)-7-chloro-3-[[2-[(4-ethyl-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 CID150953100
Molecular FormulaC23H22BClFN5O9
Molecular Weight577.72 g/mol
Exact Mass577.12
IUPAC Name(3R)-7-chloro-3-[[2-[(4-ethyl-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
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3ccc(Cl)c(C(=O)O)c3OB2O)c2ncc(O)cc2F)C(=O)C1=O
InChIInChI=1S/C23H22BClFN5O9/c1-2-30-5-6-31(21(35)20(30)34)23(38)29-17(16-13(26)8-11(32)9-27-16)19(33)28-14-7-10-3-4-12(25)15(22(36)37)18(10)40-24(14)39/h3-4,8-9,14,17,32,39H,2,5-7H2,1H3,(H,28,33)(H,29,38)(H,36,37)/t14-,17?/m0/s1
InChIKeyLKMYWMMATXWXGW-MBIQTGHCSA-N
XLogP-0.14
TPSA198.70 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.72
LogP ≤ 5-0.14
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)-7-chloro-3-[[2-[(4-ethyl-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)-7-chloro-3-[[2-[(4-ethyl-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 150953100) is (3R)-7-chloro-3-[[2-[(4-ethyl-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)-7-chloro-3-[[2-[(4-ethyl-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)-7-chloro-3-[[2-[(4-ethyl-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 CCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3ccc(Cl)c(C(=O)O)c3OB2O)c2ncc(O)cc2F)C(=O)C1=O.
What is the InChIKey of (3R)-7-chloro-3-[[2-[(4-ethyl-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 LKMYWMMATXWXGW-MBIQTGHCSA-N. The full InChI is InChI=1S/C23H22BClFN5O9/c1-2-30-5-6-31(21(35)20(30)34)23(38)29-17(16-13(26)8-11(32)9-27-16)19(33)28-14-7-10-3-4-12(25)15(22(36)37)18(10)40-24(14)39/h3-4,8-9,14,17,32,39H,2,5-7H2,1H3,(H,28,33)(H,29,38)(H,36,37)/t14-,17?/m0/s1.
What are the key properties of (3R)-7-chloro-3-[[2-[(4-ethyl-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)-7-chloro-3-[[2-[(4-ethyl-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 577.72 g/mol, XLogP of -0.14, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-chloro-3-[[2-[(4-ethyl-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 150953100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).