diethyl 1-benzazepine-1,2-dicarboxylate

C16H17NO4 — CID 134996935

IUPACdiethyl 1-benzazepine-1,2-dicarboxylate
SMILESCCOC(=O)C1=CC=Cc2ccccc2N1C(=O)OCC
InChIInChI=1S/C16H17NO4/c1-3-20-15(18)14-11-7-9-12-8-5-6-10-13(12)17(14)16(19)21-4-2/h5-11H,3-4H2,1-2H3
InChIKeyOJEBUTWEIKVSRZ-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.12
Rot. Bonds3

About diethyl 1-benzazepine-1,2-dicarboxylate

diethyl 1-benzazepine-1,2-dicarboxylate (PubChem CID 134996935) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is diethyl 1-benzazepine-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-benzazepine-1,2-dicarboxylate
PubChem CID134996935
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Namediethyl 1-benzazepine-1,2-dicarboxylate
SMILESCCOC(=O)C1=CC=Cc2ccccc2N1C(=O)OCC
InChIInChI=1S/C16H17NO4/c1-3-20-15(18)14-11-7-9-12-8-5-6-10-13(12)17(14)16(19)21-4-2/h5-11H,3-4H2,1-2H3
InChIKeyOJEBUTWEIKVSRZ-UHFFFAOYSA-N
XLogP3.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-benzazepine-1,2-dicarboxylate?
The IUPAC name of diethyl 1-benzazepine-1,2-dicarboxylate (CID 134996935) is diethyl 1-benzazepine-1,2-dicarboxylate.
What is the SMILES notation for diethyl 1-benzazepine-1,2-dicarboxylate?
The canonical SMILES for diethyl 1-benzazepine-1,2-dicarboxylate is CCOC(=O)C1=CC=Cc2ccccc2N1C(=O)OCC.
What is the InChIKey of diethyl 1-benzazepine-1,2-dicarboxylate?
The InChIKey is OJEBUTWEIKVSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-3-20-15(18)14-11-7-9-12-8-5-6-10-13(12)17(14)16(19)21-4-2/h5-11H,3-4H2,1-2H3.
What are the key properties of diethyl 1-benzazepine-1,2-dicarboxylate?
diethyl 1-benzazepine-1,2-dicarboxylate has a molecular weight of 287.32 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-benzazepine-1,2-dicarboxylate is sourced from PubChem (CID 134996935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).