ethyl 2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate

C19H19NO3 — CID 68606018

IUPACethyl 2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate
SMILESCCOC(=O)C1C(=O)Nc2ccccc2CC1c1ccccc1
InChIInChI=1S/C19H19NO3/c1-2-23-19(22)17-15(13-8-4-3-5-9-13)12-14-10-6-7-11-16(14)20-18(17)21/h3-11,15,17H,2,12H2,1H3,(H,20,21)
InChIKeyDGGSXTFDZWRPEV-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.14
Rot. Bonds3

About ethyl 2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate

ethyl 2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate (PubChem CID 68606018) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is ethyl 2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate
PubChem CID68606018
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Nameethyl 2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate
SMILESCCOC(=O)C1C(=O)Nc2ccccc2CC1c1ccccc1
InChIInChI=1S/C19H19NO3/c1-2-23-19(22)17-15(13-8-4-3-5-9-13)12-14-10-6-7-11-16(14)20-18(17)21/h3-11,15,17H,2,12H2,1H3,(H,20,21)
InChIKeyDGGSXTFDZWRPEV-UHFFFAOYSA-N
XLogP3.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate?
The IUPAC name of ethyl 2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate (CID 68606018) is ethyl 2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate.
What is the SMILES notation for ethyl 2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate?
The canonical SMILES for ethyl 2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate is CCOC(=O)C1C(=O)Nc2ccccc2CC1c1ccccc1.
What is the InChIKey of ethyl 2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate?
The InChIKey is DGGSXTFDZWRPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-2-23-19(22)17-15(13-8-4-3-5-9-13)12-14-10-6-7-11-16(14)20-18(17)21/h3-11,15,17H,2,12H2,1H3,(H,20,21).
What are the key properties of ethyl 2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate?
ethyl 2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate is sourced from PubChem (CID 68606018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).