triethyl 5-oxo-2,3-dihydro-1H-2-benzazepine-3,4,4-tricarboxylate

C19H23NO7 — CID 135020667

IUPACtriethyl 5-oxo-2,3-dihydro-1H-2-benzazepine-3,4,4-tricarboxylate
SMILESCCOC(=O)C1NCc2ccccc2C(=O)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H23NO7/c1-4-25-16(22)14-19(17(23)26-5-2,18(24)27-6-3)15(21)13-10-8-7-9-12(13)11-20-14/h7-10,14,20H,4-6,11H2,1-3H3
InChIKeyIEXFFOWEMQFSIS-UHFFFAOYSA-N
MW377.39 g/mol
LogP1.02
Rot. Bonds6

About triethyl 5-oxo-2,3-dihydro-1H-2-benzazepine-3,4,4-tricarboxylate

triethyl 5-oxo-2,3-dihydro-1H-2-benzazepine-3,4,4-tricarboxylate (PubChem CID 135020667) has the molecular formula C19H23NO7 and a molecular weight of 377.39 g/mol. Its IUPAC name is triethyl 5-oxo-2,3-dihydro-1H-2-benzazepine-3,4,4-tricarboxylate.

Molecular Properties

Compound Nametriethyl 5-oxo-2,3-dihydro-1H-2-benzazepine-3,4,4-tricarboxylate
PubChem CID135020667
Molecular FormulaC19H23NO7
Molecular Weight377.39 g/mol
Exact Mass377.15
IUPAC Nametriethyl 5-oxo-2,3-dihydro-1H-2-benzazepine-3,4,4-tricarboxylate
SMILESCCOC(=O)C1NCc2ccccc2C(=O)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H23NO7/c1-4-25-16(22)14-19(17(23)26-5-2,18(24)27-6-3)15(21)13-10-8-7-9-12(13)11-20-14/h7-10,14,20H,4-6,11H2,1-3H3
InChIKeyIEXFFOWEMQFSIS-UHFFFAOYSA-N
XLogP1.02
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of triethyl 5-oxo-2,3-dihydro-1H-2-benzazepine-3,4,4-tricarboxylate?
The IUPAC name of triethyl 5-oxo-2,3-dihydro-1H-2-benzazepine-3,4,4-tricarboxylate (CID 135020667) is triethyl 5-oxo-2,3-dihydro-1H-2-benzazepine-3,4,4-tricarboxylate.
What is the SMILES notation for triethyl 5-oxo-2,3-dihydro-1H-2-benzazepine-3,4,4-tricarboxylate?
The canonical SMILES for triethyl 5-oxo-2,3-dihydro-1H-2-benzazepine-3,4,4-tricarboxylate is CCOC(=O)C1NCc2ccccc2C(=O)C1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl 5-oxo-2,3-dihydro-1H-2-benzazepine-3,4,4-tricarboxylate?
The InChIKey is IEXFFOWEMQFSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO7/c1-4-25-16(22)14-19(17(23)26-5-2,18(24)27-6-3)15(21)13-10-8-7-9-12(13)11-20-14/h7-10,14,20H,4-6,11H2,1-3H3.
What are the key properties of triethyl 5-oxo-2,3-dihydro-1H-2-benzazepine-3,4,4-tricarboxylate?
triethyl 5-oxo-2,3-dihydro-1H-2-benzazepine-3,4,4-tricarboxylate has a molecular weight of 377.39 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 5-oxo-2,3-dihydro-1H-2-benzazepine-3,4,4-tricarboxylate is sourced from PubChem (CID 135020667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).