diethyl 5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1,4-dicarboxylate

C16H21NO5 — CID 14835578

IUPACdiethyl 5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1,4-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OCC)c2ccccc2C1O
InChIInChI=1S/C16H21NO5/c1-3-21-15(19)12-9-10-17(16(20)22-4-2)13-8-6-5-7-11(13)14(12)18/h5-8,12,14,18H,3-4,9-10H2,1-2H3
InChIKeyZZYCXOZWALGSFQ-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.27
Rot. Bonds3

About diethyl 5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1,4-dicarboxylate

diethyl 5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1,4-dicarboxylate (PubChem CID 14835578) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is diethyl 5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1,4-dicarboxylate
PubChem CID14835578
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namediethyl 5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1,4-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OCC)c2ccccc2C1O
InChIInChI=1S/C16H21NO5/c1-3-21-15(19)12-9-10-17(16(20)22-4-2)13-8-6-5-7-11(13)14(12)18/h5-8,12,14,18H,3-4,9-10H2,1-2H3
InChIKeyZZYCXOZWALGSFQ-UHFFFAOYSA-N
XLogP2.27
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1,4-dicarboxylate?
The IUPAC name of diethyl 5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1,4-dicarboxylate (CID 14835578) is diethyl 5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1,4-dicarboxylate.
What is the SMILES notation for diethyl 5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1,4-dicarboxylate?
The canonical SMILES for diethyl 5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1,4-dicarboxylate is CCOC(=O)C1CCN(C(=O)OCC)c2ccccc2C1O.
What is the InChIKey of diethyl 5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1,4-dicarboxylate?
The InChIKey is ZZYCXOZWALGSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-3-21-15(19)12-9-10-17(16(20)22-4-2)13-8-6-5-7-11(13)14(12)18/h5-8,12,14,18H,3-4,9-10H2,1-2H3.
What are the key properties of diethyl 5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1,4-dicarboxylate?
diethyl 5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1,4-dicarboxylate has a molecular weight of 307.35 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1,4-dicarboxylate is sourced from PubChem (CID 14835578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).