diethyl 4-methyl-1-benzazepine-1,2-dicarboxylate

C17H19NO4 — CID 101355341

IUPACdiethyl 4-methyl-1-benzazepine-1,2-dicarboxylate
SMILESCCOC(=O)C1=CC(C)=Cc2ccccc2N1C(=O)OCC
InChIInChI=1S/C17H19NO4/c1-4-21-16(19)15-11-12(3)10-13-8-6-7-9-14(13)18(15)17(20)22-5-2/h6-11H,4-5H2,1-3H3
InChIKeyZALJHWIIDURJTD-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.51
Rot. Bonds3

About diethyl 4-methyl-1-benzazepine-1,2-dicarboxylate

diethyl 4-methyl-1-benzazepine-1,2-dicarboxylate (PubChem CID 101355341) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is diethyl 4-methyl-1-benzazepine-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-methyl-1-benzazepine-1,2-dicarboxylate
PubChem CID101355341
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namediethyl 4-methyl-1-benzazepine-1,2-dicarboxylate
SMILESCCOC(=O)C1=CC(C)=Cc2ccccc2N1C(=O)OCC
InChIInChI=1S/C17H19NO4/c1-4-21-16(19)15-11-12(3)10-13-8-6-7-9-14(13)18(15)17(20)22-5-2/h6-11H,4-5H2,1-3H3
InChIKeyZALJHWIIDURJTD-UHFFFAOYSA-N
XLogP3.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-methyl-1-benzazepine-1,2-dicarboxylate?
The IUPAC name of diethyl 4-methyl-1-benzazepine-1,2-dicarboxylate (CID 101355341) is diethyl 4-methyl-1-benzazepine-1,2-dicarboxylate.
What is the SMILES notation for diethyl 4-methyl-1-benzazepine-1,2-dicarboxylate?
The canonical SMILES for diethyl 4-methyl-1-benzazepine-1,2-dicarboxylate is CCOC(=O)C1=CC(C)=Cc2ccccc2N1C(=O)OCC.
What is the InChIKey of diethyl 4-methyl-1-benzazepine-1,2-dicarboxylate?
The InChIKey is ZALJHWIIDURJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-4-21-16(19)15-11-12(3)10-13-8-6-7-9-14(13)18(15)17(20)22-5-2/h6-11H,4-5H2,1-3H3.
What are the key properties of diethyl 4-methyl-1-benzazepine-1,2-dicarboxylate?
diethyl 4-methyl-1-benzazepine-1,2-dicarboxylate has a molecular weight of 301.34 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-methyl-1-benzazepine-1,2-dicarboxylate is sourced from PubChem (CID 101355341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).