diethyl 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanedioate

C17H19BrN2O7 — CID 39403095

IUPACdiethyl 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)CN1C(=O)COc2cc(Br)ccc21)C(=O)OCC
InChIInChI=1S/C17H19BrN2O7/c1-3-25-16(23)15(17(24)26-4-2)19-13(21)8-20-11-6-5-10(18)7-12(11)27-9-14(20)22/h5-7,15H,3-4,8-9H2,1-2H3,(H,19,21)
InChIKeyVQPXRHWUGXWQAD-UHFFFAOYSA-N
MW443.25 g/mol
LogP0.79
Rot. Bonds7

About diethyl 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanedioate

diethyl 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanedioate (PubChem CID 39403095) has the molecular formula C17H19BrN2O7 and a molecular weight of 443.25 g/mol. Its IUPAC name is diethyl 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanedioate
PubChem CID39403095
Molecular FormulaC17H19BrN2O7
Molecular Weight443.25 g/mol
Exact Mass442.04
IUPAC Namediethyl 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)CN1C(=O)COc2cc(Br)ccc21)C(=O)OCC
InChIInChI=1S/C17H19BrN2O7/c1-3-25-16(23)15(17(24)26-4-2)19-13(21)8-20-11-6-5-10(18)7-12(11)27-9-14(20)22/h5-7,15H,3-4,8-9H2,1-2H3,(H,19,21)
InChIKeyVQPXRHWUGXWQAD-UHFFFAOYSA-N
XLogP0.79
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.25
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-hydroxypropan-2-yl)acetamide
CID 78872400
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide
CID 39043950
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)ethyl]acetamide
CID 119502516
N-[(2R)-butan-2-yl]-2-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 7495255
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-thiophen-3-ylpropan-2-yl)acetamide
CID 55974456
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methyl-2-pyridinyl)acetamide
CID 39718624
2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
CID 55691286
2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]-butan-2-ylamino]acetic acid
CID 119955263
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]acetamide
CID 52589597
(2,4,6-trimethylphenyl) 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 38959105
N-benzyl-2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetamide
CID 38983847
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 39466294

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanedioate?
The IUPAC name of diethyl 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanedioate (CID 39403095) is diethyl 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanedioate.
What is the SMILES notation for diethyl 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanedioate?
The canonical SMILES for diethyl 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanedioate is CCOC(=O)C(NC(=O)CN1C(=O)COc2cc(Br)ccc21)C(=O)OCC.
What is the InChIKey of diethyl 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanedioate?
The InChIKey is VQPXRHWUGXWQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O7/c1-3-25-16(23)15(17(24)26-4-2)19-13(21)8-20-11-6-5-10(18)7-12(11)27-9-14(20)22/h5-7,15H,3-4,8-9H2,1-2H3,(H,19,21).
What are the key properties of diethyl 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanedioate?
diethyl 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanedioate has a molecular weight of 443.25 g/mol, XLogP of 0.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanedioate is sourced from PubChem (CID 39403095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).