(3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4,5-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C24H23BF2N4O10 — CID 151048087

IUPAC(3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4,5-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)c2cc(O)c(O)cc2F)C(=O)C1=O
InChIInChI=1S/C24H23BF2N4O10/c1-2-30-5-6-31(22(36)21(30)35)24(39)29-18(11-8-14(32)15(33)9-13(11)27)20(34)28-16-7-10-3-4-12(26)17(23(37)38)19(10)41-25(16)40/h3-4,8-9,16,18,32-33,40H,2,5-7H2,1H3,(H,28,34)(H,29,39)(H,37,38)/t16-,18?/m0/s1
InChIKeyMDNJHLKIJMOMSN-ATNAJCNCSA-N
MW576.27 g/mol
LogP-0.34
Rot. Bonds6

About (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4,5-dihydroxyphenyl)acetyl]amino]-7-fluoro-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-4,5-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 151048087) has the molecular formula C24H23BF2N4O10 and a molecular weight of 576.27 g/mol. Its IUPAC name is (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4,5-dihydroxyphenyl)acetyl]amino]-7-fluoro-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-4,5-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID151048087
Molecular FormulaC24H23BF2N4O10
Molecular Weight576.27 g/mol
Exact Mass576.15
IUPAC Name(3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4,5-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)c2cc(O)c(O)cc2F)C(=O)C1=O
InChIInChI=1S/C24H23BF2N4O10/c1-2-30-5-6-31(22(36)21(30)35)24(39)29-18(11-8-14(32)15(33)9-13(11)27)20(34)28-16-7-10-3-4-12(26)17(23(37)38)19(10)41-25(16)40/h3-4,8-9,16,18,32-33,40H,2,5-7H2,1H3,(H,28,34)(H,29,39)(H,37,38)/t16-,18?/m0/s1
InChIKeyMDNJHLKIJMOMSN-ATNAJCNCSA-N
XLogP-0.34
TPSA206.04 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.27
LogP ≤ 5-0.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-4,5-dihydroxyphenyl)acetyl]amino]-7-fluoro-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-4,5-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 151048087) is (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4,5-dihydroxyphenyl)acetyl]amino]-7-fluoro-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-4,5-dihydroxyphenyl)acetyl]amino]-7-fluoro-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-4,5-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)c2cc(O)c(O)cc2F)C(=O)C1=O.
What is the InChIKey of (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4,5-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is MDNJHLKIJMOMSN-ATNAJCNCSA-N. The full InChI is InChI=1S/C24H23BF2N4O10/c1-2-30-5-6-31(22(36)21(30)35)24(39)29-18(11-8-14(32)15(33)9-13(11)27)20(34)28-16-7-10-3-4-12(26)17(23(37)38)19(10)41-25(16)40/h3-4,8-9,16,18,32-33,40H,2,5-7H2,1H3,(H,28,34)(H,29,39)(H,37,38)/t16-,18?/m0/s1.
What are the key properties of (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4,5-dihydroxyphenyl)acetyl]amino]-7-fluoro-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-4,5-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 576.27 g/mol, XLogP of -0.34, 6 rotatable bonds, 6 hydrogen bond donors, and 9 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-4,5-dihydroxyphenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 151048087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).