trimethyl 1-benzyl-6-hydroxy-7-oxo-2H-azepine-3,4,5-tricarboxylate

C19H19NO8 — CID 54713492

IUPACtrimethyl 1-benzyl-6-hydroxy-7-oxo-2H-azepine-3,4,5-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)OC)=C(O)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C19H19NO8/c1-26-17(23)12-10-20(9-11-7-5-4-6-8-11)16(22)15(21)14(19(25)28-3)13(12)18(24)27-2/h4-8,21H,9-10H2,1-3H3
InChIKeyZFWKUDLSDSORTG-UHFFFAOYSA-N
MW389.36 g/mol
LogP0.66
Rot. Bonds5

About trimethyl 1-benzyl-6-hydroxy-7-oxo-2H-azepine-3,4,5-tricarboxylate

trimethyl 1-benzyl-6-hydroxy-7-oxo-2H-azepine-3,4,5-tricarboxylate (PubChem CID 54713492) has the molecular formula C19H19NO8 and a molecular weight of 389.36 g/mol. Its IUPAC name is trimethyl 1-benzyl-6-hydroxy-7-oxo-2H-azepine-3,4,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 1-benzyl-6-hydroxy-7-oxo-2H-azepine-3,4,5-tricarboxylate
PubChem CID54713492
Molecular FormulaC19H19NO8
Molecular Weight389.36 g/mol
Exact Mass389.11
IUPAC Nametrimethyl 1-benzyl-6-hydroxy-7-oxo-2H-azepine-3,4,5-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)OC)=C(O)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C19H19NO8/c1-26-17(23)12-10-20(9-11-7-5-4-6-8-11)16(22)15(21)14(19(25)28-3)13(12)18(24)27-2/h4-8,21H,9-10H2,1-3H3
InChIKeyZFWKUDLSDSORTG-UHFFFAOYSA-N
XLogP0.66
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-benzyl-3-hydroxy-2(5H)-oxopyrrole-4-carboxylate
CID 54677973
ethyl 6-ethoxy-3-hydroxy-2-oxo-7-phenyl-2,5-dihydro-1H-azepine-4-carboxylate
CID 54680376
ethyl 4-hydroxy-5-oxo-1-[(1R)-1-phenylethyl]-2H-pyrrole-3-carboxylate
CID 54737685
Methyl 1-benzyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate
CID 54732347
ethyl 4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]-2H-pyrrole-3-carboxylate
CID 54737680
propyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 54737681
Ethyl 4-hydroxy-5-oxo-1-(2-phenylethyl)-2,5-dihydro-1H-pyrrole-3-carboxylate
CID 54737687
1,1-Dimethylethyl 2,5-dihydro-4-hydroxy-5-oxo-1-(phenylmethyl)-1H-pyrrole-3-carboxylate
CID 54691691
Ethyl 1-benzyl-5-hydroxy-2-oxo-1,2,3,6-tetrahydropyridine-4-carboxylate
CID 59575769
Ethyl 1-benzyl-5-hydroxy-6-oxo-1,2,3,6-tetrahydro-4-pyridinecarboxylate
CID 54687600
ethyl 1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 102421517
Ethyl 3-acetyloxy-6-hydroxy-7-oxo-2-phenyl-1,4-dihydroazepine-5-carboxylate
CID 101590602

Frequently Asked Questions

What is the IUPAC name of trimethyl 1-benzyl-6-hydroxy-7-oxo-2H-azepine-3,4,5-tricarboxylate?
The IUPAC name of trimethyl 1-benzyl-6-hydroxy-7-oxo-2H-azepine-3,4,5-tricarboxylate (CID 54713492) is trimethyl 1-benzyl-6-hydroxy-7-oxo-2H-azepine-3,4,5-tricarboxylate.
What is the SMILES notation for trimethyl 1-benzyl-6-hydroxy-7-oxo-2H-azepine-3,4,5-tricarboxylate?
The canonical SMILES for trimethyl 1-benzyl-6-hydroxy-7-oxo-2H-azepine-3,4,5-tricarboxylate is COC(=O)C1=C(C(=O)OC)C(C(=O)OC)=C(O)C(=O)N(Cc2ccccc2)C1.
What is the InChIKey of trimethyl 1-benzyl-6-hydroxy-7-oxo-2H-azepine-3,4,5-tricarboxylate?
The InChIKey is ZFWKUDLSDSORTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO8/c1-26-17(23)12-10-20(9-11-7-5-4-6-8-11)16(22)15(21)14(19(25)28-3)13(12)18(24)27-2/h4-8,21H,9-10H2,1-3H3.
What are the key properties of trimethyl 1-benzyl-6-hydroxy-7-oxo-2H-azepine-3,4,5-tricarboxylate?
trimethyl 1-benzyl-6-hydroxy-7-oxo-2H-azepine-3,4,5-tricarboxylate has a molecular weight of 389.36 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 1-benzyl-6-hydroxy-7-oxo-2H-azepine-3,4,5-tricarboxylate is sourced from PubChem (CID 54713492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).