diethyl 3-hydroxy-1-(2-methylpropanoyl)-6-(2-methylpropanoylamino)-7-oxo-2H-azepine-4,5-dicarboxylate

C20H28N2O8 — CID 102366392

IUPACdiethyl 3-hydroxy-1-(2-methylpropanoyl)-6-(2-methylpropanoylamino)-7-oxo-2H-azepine-4,5-dicarboxylate
SMILESCCOC(=O)C1=C(O)CN(C(=O)C(C)C)C(=O)C(NC(=O)C(C)C)=C1C(=O)OCC
InChIInChI=1S/C20H28N2O8/c1-7-29-19(27)13-12(23)9-22(17(25)11(5)6)18(26)15(21-16(24)10(3)4)14(13)20(28)30-8-2/h10-11,23H,7-9H2,1-6H3,(H,21,24)
InChIKeyJQFYNADFYBVPSY-UHFFFAOYSA-N
MW424.45 g/mol
LogP0.98
Rot. Bonds7

About diethyl 3-hydroxy-1-(2-methylpropanoyl)-6-(2-methylpropanoylamino)-7-oxo-2H-azepine-4,5-dicarboxylate

diethyl 3-hydroxy-1-(2-methylpropanoyl)-6-(2-methylpropanoylamino)-7-oxo-2H-azepine-4,5-dicarboxylate (PubChem CID 102366392) has the molecular formula C20H28N2O8 and a molecular weight of 424.45 g/mol. Its IUPAC name is diethyl 3-hydroxy-1-(2-methylpropanoyl)-6-(2-methylpropanoylamino)-7-oxo-2H-azepine-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-hydroxy-1-(2-methylpropanoyl)-6-(2-methylpropanoylamino)-7-oxo-2H-azepine-4,5-dicarboxylate
PubChem CID102366392
Molecular FormulaC20H28N2O8
Molecular Weight424.45 g/mol
Exact Mass424.18
IUPAC Namediethyl 3-hydroxy-1-(2-methylpropanoyl)-6-(2-methylpropanoylamino)-7-oxo-2H-azepine-4,5-dicarboxylate
SMILESCCOC(=O)C1=C(O)CN(C(=O)C(C)C)C(=O)C(NC(=O)C(C)C)=C1C(=O)OCC
InChIInChI=1S/C20H28N2O8/c1-7-29-19(27)13-12(23)9-22(17(25)11(5)6)18(26)15(21-16(24)10(3)4)14(13)20(28)30-8-2/h10-11,23H,7-9H2,1-6H3,(H,21,24)
InChIKeyJQFYNADFYBVPSY-UHFFFAOYSA-N
XLogP0.98
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

diethyl 3-hydroxy-7-oxo-1-propanoyl-6-(propanoylamino)-2H-azepine-4,5-dicarboxylate
CID 102366390
ethyl 4-hydroxy-1,2-dimethyl-6-oxo-2,3-dihydropyridine-5-carboxylate
CID 154674224
5-O-ethyl 1-O-methyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-3H-pyridazine-1,5-dicarboxylate
CID 177068593
ethyl 4-[4-(2-methylpropanoylamino)anilino]benzoate
CID 112989351
ethyl 4-[2-(3-ethoxycarbonyl-1-methyl-5-oxo-2H-pyrrol-4-yl)hydrazinyl]-1-methyl-5-oxo-2H-pyrrole-3-carboxylate
CID 39354218
ethyl 4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoate
CID 5236390
ethyl 4-methyl-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 3663745
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
ethyl 1-[2-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 102340354
ethyl 2-methyl-6-oxocyclohexene-1-carboxylate
CID 10726108
ethyl N-[3-[4-(2-methylpropanoylamino)anilino]-3-oxopropyl]carbamate
CID 46427395
ethyl 3,5-dibromo-2-(2-methylpropanoylamino)benzoate
CID 1268774

Frequently Asked Questions

What is the IUPAC name of diethyl 3-hydroxy-1-(2-methylpropanoyl)-6-(2-methylpropanoylamino)-7-oxo-2H-azepine-4,5-dicarboxylate?
The IUPAC name of diethyl 3-hydroxy-1-(2-methylpropanoyl)-6-(2-methylpropanoylamino)-7-oxo-2H-azepine-4,5-dicarboxylate (CID 102366392) is diethyl 3-hydroxy-1-(2-methylpropanoyl)-6-(2-methylpropanoylamino)-7-oxo-2H-azepine-4,5-dicarboxylate.
What is the SMILES notation for diethyl 3-hydroxy-1-(2-methylpropanoyl)-6-(2-methylpropanoylamino)-7-oxo-2H-azepine-4,5-dicarboxylate?
The canonical SMILES for diethyl 3-hydroxy-1-(2-methylpropanoyl)-6-(2-methylpropanoylamino)-7-oxo-2H-azepine-4,5-dicarboxylate is CCOC(=O)C1=C(O)CN(C(=O)C(C)C)C(=O)C(NC(=O)C(C)C)=C1C(=O)OCC.
What is the InChIKey of diethyl 3-hydroxy-1-(2-methylpropanoyl)-6-(2-methylpropanoylamino)-7-oxo-2H-azepine-4,5-dicarboxylate?
The InChIKey is JQFYNADFYBVPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O8/c1-7-29-19(27)13-12(23)9-22(17(25)11(5)6)18(26)15(21-16(24)10(3)4)14(13)20(28)30-8-2/h10-11,23H,7-9H2,1-6H3,(H,21,24).
What are the key properties of diethyl 3-hydroxy-1-(2-methylpropanoyl)-6-(2-methylpropanoylamino)-7-oxo-2H-azepine-4,5-dicarboxylate?
diethyl 3-hydroxy-1-(2-methylpropanoyl)-6-(2-methylpropanoylamino)-7-oxo-2H-azepine-4,5-dicarboxylate has a molecular weight of 424.45 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-hydroxy-1-(2-methylpropanoyl)-6-(2-methylpropanoylamino)-7-oxo-2H-azepine-4,5-dicarboxylate is sourced from PubChem (CID 102366392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).