4-ethyl-N-[1-(2-fluoro-4-hydroxyphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide

C25H27BFN3O7 — CID 157233142

IUPAC4-ethyl-N-[1-(2-fluoro-4-hydroxyphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C)c3OB2O)c2ccc(O)cc2F)C(=O)C1=O
InChIInChI=1S/C25H27BFN3O7/c1-3-29-9-10-30(24(34)23(29)33)25(35)28-21(18-8-7-17(31)13-19(18)27)20(32)12-16-11-15-6-4-5-14(2)22(15)37-26(16)36/h4-8,13,16,21,31,36H,3,9-12H2,1-2H3,(H,28,35)/t16-,21?/m1/s1
InChIKeyFTSOBAWOAXQNAJ-UJONTBEJSA-N
MW511.32 g/mol
LogP1.73
Rot. Bonds6

About 4-ethyl-N-[1-(2-fluoro-4-hydroxyphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide

4-ethyl-N-[1-(2-fluoro-4-hydroxyphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide (PubChem CID 157233142) has the molecular formula C25H27BFN3O7 and a molecular weight of 511.32 g/mol. Its IUPAC name is 4-ethyl-N-[1-(2-fluoro-4-hydroxyphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-[1-(2-fluoro-4-hydroxyphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide
PubChem CID157233142
Molecular FormulaC25H27BFN3O7
Molecular Weight511.32 g/mol
Exact Mass511.19
IUPAC Name4-ethyl-N-[1-(2-fluoro-4-hydroxyphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C)c3OB2O)c2ccc(O)cc2F)C(=O)C1=O
InChIInChI=1S/C25H27BFN3O7/c1-3-29-9-10-30(24(34)23(29)33)25(35)28-21(18-8-7-17(31)13-19(18)27)20(32)12-16-11-15-6-4-5-14(2)22(15)37-26(16)36/h4-8,13,16,21,31,36H,3,9-12H2,1-2H3,(H,28,35)/t16-,21?/m1/s1
InChIKeyFTSOBAWOAXQNAJ-UJONTBEJSA-N
XLogP1.73
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.32
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-ethyl-N-[1-(2-fluoro-4-hydroxyphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide with MolForge

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Related Compounds

Cefoperazone Batsi
CID 53326623
3-[(2R)-2-borono-2-[[(2R)-2-[(4-ethyl-2,3-dioxo-piperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]ethyl]benzoic acid
CID 71562535
({[(2r)-2-{[(4-Ethyl-2,3-Dioxo-3,4-Dihydropyrazin-1(2h)-Yl)carbonyl]amino}-2-(4-Hydroxyphenyl)acetyl]amino}methyl)boronic Acid
CID 49866863
US12173018, Example 155
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US12173018, Example 156
CID 147596837
US12173018, Example 87
CID 150476722
US12173018, Example 161
CID 152412645
US12173018, Example 160
CID 152412646
(3S,9aR)-8-(2-fluoro-5-methylbenzyl)-3-(4-hydroxybenzyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione
CID 56852138
(7R,9aR)-2-[(2-fluoro-5-methylphenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
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2-(4-cyclohexylpiperazin-1-yl)-2-(4-hydroxyphenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]acetamide
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N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-(4-hydroxyphenyl)acetamide
CID 22086527

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[1-(2-fluoro-4-hydroxyphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide?
The IUPAC name of 4-ethyl-N-[1-(2-fluoro-4-hydroxyphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide (CID 157233142) is 4-ethyl-N-[1-(2-fluoro-4-hydroxyphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide.
What is the SMILES notation for 4-ethyl-N-[1-(2-fluoro-4-hydroxyphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide?
The canonical SMILES for 4-ethyl-N-[1-(2-fluoro-4-hydroxyphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide is CCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C)c3OB2O)c2ccc(O)cc2F)C(=O)C1=O.
What is the InChIKey of 4-ethyl-N-[1-(2-fluoro-4-hydroxyphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide?
The InChIKey is FTSOBAWOAXQNAJ-UJONTBEJSA-N. The full InChI is InChI=1S/C25H27BFN3O7/c1-3-29-9-10-30(24(34)23(29)33)25(35)28-21(18-8-7-17(31)13-19(18)27)20(32)12-16-11-15-6-4-5-14(2)22(15)37-26(16)36/h4-8,13,16,21,31,36H,3,9-12H2,1-2H3,(H,28,35)/t16-,21?/m1/s1.
What are the key properties of 4-ethyl-N-[1-(2-fluoro-4-hydroxyphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide?
4-ethyl-N-[1-(2-fluoro-4-hydroxyphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide has a molecular weight of 511.32 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[1-(2-fluoro-4-hydroxyphenyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 157233142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).