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

C18H24N2O8 — CID 102366390

IUPACdiethyl 3-hydroxy-7-oxo-1-propanoyl-6-(propanoylamino)-2H-azepine-4,5-dicarboxylate
SMILESCCOC(=O)C1=C(O)CN(C(=O)CC)C(=O)C(NC(=O)CC)=C1C(=O)OCC
InChIInChI=1S/C18H24N2O8/c1-5-11(22)19-15-14(18(26)28-8-4)13(17(25)27-7-3)10(21)9-20(16(15)24)12(23)6-2/h21H,5-9H2,1-4H3,(H,19,22)
InChIKeyRPHNLWADVANSLS-UHFFFAOYSA-N
MW396.40 g/mol
LogP0.48
Rot. Bonds7

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

diethyl 3-hydroxy-7-oxo-1-propanoyl-6-(propanoylamino)-2H-azepine-4,5-dicarboxylate (PubChem CID 102366390) has the molecular formula C18H24N2O8 and a molecular weight of 396.40 g/mol. Its IUPAC name is diethyl 3-hydroxy-7-oxo-1-propanoyl-6-(propanoylamino)-2H-azepine-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-hydroxy-7-oxo-1-propanoyl-6-(propanoylamino)-2H-azepine-4,5-dicarboxylate
PubChem CID102366390
Molecular FormulaC18H24N2O8
Molecular Weight396.40 g/mol
Exact Mass396.15
IUPAC Namediethyl 3-hydroxy-7-oxo-1-propanoyl-6-(propanoylamino)-2H-azepine-4,5-dicarboxylate
SMILESCCOC(=O)C1=C(O)CN(C(=O)CC)C(=O)C(NC(=O)CC)=C1C(=O)OCC
InChIInChI=1S/C18H24N2O8/c1-5-11(22)19-15-14(18(26)28-8-4)13(17(25)27-7-3)10(21)9-20(16(15)24)12(23)6-2/h21H,5-9H2,1-4H3,(H,19,22)
InChIKeyRPHNLWADVANSLS-UHFFFAOYSA-N
XLogP0.48
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

diethyl 3-hydroxy-1-(2-methylpropanoyl)-6-(2-methylpropanoylamino)-7-oxo-2H-azepine-4,5-dicarboxylate
CID 102366392
5-O-ethyl 1-O-methyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-3H-pyridazine-1,5-dicarboxylate
CID 177068593
ethyl 4-hydroxy-1,2-dimethyl-6-oxo-2,3-dihydropyridine-5-carboxylate
CID 154674224
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 1-[2-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 102340354
ethyl 4-hydroxy-2-(4-isocyanophenyl)-6-oxo-1,3-dihydropyridazine-5-carboxylate
CID 177068594
ethyl 2-methyl-6-oxocyclohexene-1-carboxylate
CID 10726108
ethyl 7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 2830694
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2,5-dioxopiperidine-1-carboxylate
CID 59656581
ethyl 4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 142565074
ethyl 3-ethyl-4-methyl-2-oxo-6-[4-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42753087

Frequently Asked Questions

What is the IUPAC name of diethyl 3-hydroxy-7-oxo-1-propanoyl-6-(propanoylamino)-2H-azepine-4,5-dicarboxylate?
The IUPAC name of diethyl 3-hydroxy-7-oxo-1-propanoyl-6-(propanoylamino)-2H-azepine-4,5-dicarboxylate (CID 102366390) is diethyl 3-hydroxy-7-oxo-1-propanoyl-6-(propanoylamino)-2H-azepine-4,5-dicarboxylate.
What is the SMILES notation for diethyl 3-hydroxy-7-oxo-1-propanoyl-6-(propanoylamino)-2H-azepine-4,5-dicarboxylate?
The canonical SMILES for diethyl 3-hydroxy-7-oxo-1-propanoyl-6-(propanoylamino)-2H-azepine-4,5-dicarboxylate is CCOC(=O)C1=C(O)CN(C(=O)CC)C(=O)C(NC(=O)CC)=C1C(=O)OCC.
What is the InChIKey of diethyl 3-hydroxy-7-oxo-1-propanoyl-6-(propanoylamino)-2H-azepine-4,5-dicarboxylate?
The InChIKey is RPHNLWADVANSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O8/c1-5-11(22)19-15-14(18(26)28-8-4)13(17(25)27-7-3)10(21)9-20(16(15)24)12(23)6-2/h21H,5-9H2,1-4H3,(H,19,22).
What are the key properties of diethyl 3-hydroxy-7-oxo-1-propanoyl-6-(propanoylamino)-2H-azepine-4,5-dicarboxylate?
diethyl 3-hydroxy-7-oxo-1-propanoyl-6-(propanoylamino)-2H-azepine-4,5-dicarboxylate has a molecular weight of 396.40 g/mol, XLogP of 0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-hydroxy-7-oxo-1-propanoyl-6-(propanoylamino)-2H-azepine-4,5-dicarboxylate is sourced from PubChem (CID 102366390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).