ethyl 1-acetyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate

C15H17NO4 — CID 139237460

IUPACethyl 1-acetyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(C)=O)c2ccccc2C1=O
InChIInChI=1S/C15H17NO4/c1-3-20-15(19)12-8-9-16(10(2)17)13-7-5-4-6-11(13)14(12)18/h4-7,12H,3,8-9H2,1-2H3
InChIKeySYWORSVWGLRNQH-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.81
Rot. Bonds2

About ethyl 1-acetyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate

ethyl 1-acetyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate (PubChem CID 139237460) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl 1-acetyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate
PubChem CID139237460
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nameethyl 1-acetyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(C)=O)c2ccccc2C1=O
InChIInChI=1S/C15H17NO4/c1-3-20-15(19)12-8-9-16(10(2)17)13-7-5-4-6-11(13)14(12)18/h4-7,12H,3,8-9H2,1-2H3
InChIKeySYWORSVWGLRNQH-UHFFFAOYSA-N
XLogP1.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate?
The IUPAC name of ethyl 1-acetyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate (CID 139237460) is ethyl 1-acetyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate.
What is the SMILES notation for ethyl 1-acetyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate?
The canonical SMILES for ethyl 1-acetyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate is CCOC(=O)C1CCN(C(C)=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 1-acetyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate?
The InChIKey is SYWORSVWGLRNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-3-20-15(19)12-8-9-16(10(2)17)13-7-5-4-6-11(13)14(12)18/h4-7,12H,3,8-9H2,1-2H3.
What are the key properties of ethyl 1-acetyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate?
ethyl 1-acetyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate is sourced from PubChem (CID 139237460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).