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

C23H23BFN5O8 — CID 150753281

IUPAC(3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-pyridin-3-ylacetyl]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)c2cccnc2)C(=O)C1=O
InChIInChI=1S/C23H23BFN5O8/c1-2-29-8-9-30(21(33)20(29)32)23(36)28-17(13-4-3-7-26-11-13)19(31)27-15-10-12-5-6-14(25)16(22(34)35)18(12)38-24(15)37/h3-7,11,15,17,37H,2,8-10H2,1H3,(H,27,31)(H,28,36)(H,34,35)/t15-,17?/m0/s1
InChIKeyJWIFJFGUQBMZAH-MYJWUSKBSA-N
MW527.27 g/mol
LogP-0.50
Rot. Bonds6

About (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-pyridin-3-ylacetyl]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-pyridin-3-ylacetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 150753281) has the molecular formula C23H23BFN5O8 and a molecular weight of 527.27 g/mol. Its IUPAC name is (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-pyridin-3-ylacetyl]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-pyridin-3-ylacetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID150753281
Molecular FormulaC23H23BFN5O8
Molecular Weight527.27 g/mol
Exact Mass527.16
IUPAC Name(3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-pyridin-3-ylacetyl]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)c2cccnc2)C(=O)C1=O
InChIInChI=1S/C23H23BFN5O8/c1-2-29-8-9-30(21(33)20(29)32)23(36)28-17(13-4-3-7-26-11-13)19(31)27-15-10-12-5-6-14(25)16(22(34)35)18(12)38-24(15)37/h3-7,11,15,17,37H,2,8-10H2,1H3,(H,27,31)(H,28,36)(H,34,35)/t15-,17?/m0/s1
InChIKeyJWIFJFGUQBMZAH-MYJWUSKBSA-N
XLogP-0.50
TPSA178.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.27
LogP ≤ 5-0.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-pyridin-3-ylacetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

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Related Compounds

US12173018, Example 114
CID 147195837
US12173018, Example 99
CID 149584557
US12173018, Example 234
CID 149896760
US12173018, Example 145
CID 150079054
US12173018, Example 162
CID 150191713
US12173018, Example 218
CID 150790688
US12173018, Example 216
CID 150953100
US12173018, Example 214
CID 151048703
US12173018, Example 223
CID 151488958
US12173018, Example 225
CID 151635167
US12173018, Example 226
CID 151635168
US12173018, Example 179
CID 151953282

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-pyridin-3-ylacetyl]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-pyridin-3-ylacetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 150753281) is (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-pyridin-3-ylacetyl]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-pyridin-3-ylacetyl]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-pyridin-3-ylacetyl]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)c2cccnc2)C(=O)C1=O.
What is the InChIKey of (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-pyridin-3-ylacetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is JWIFJFGUQBMZAH-MYJWUSKBSA-N. The full InChI is InChI=1S/C23H23BFN5O8/c1-2-29-8-9-30(21(33)20(29)32)23(36)28-17(13-4-3-7-26-11-13)19(31)27-15-10-12-5-6-14(25)16(22(34)35)18(12)38-24(15)37/h3-7,11,15,17,37H,2,8-10H2,1H3,(H,27,31)(H,28,36)(H,34,35)/t15-,17?/m0/s1.
What are the key properties of (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-pyridin-3-ylacetyl]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-pyridin-3-ylacetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 527.27 g/mol, XLogP of -0.50, 6 rotatable bonds, 4 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-pyridin-3-ylacetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 150753281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).