1-O-benzyl 7-O-ethyl 5-oxo-3,4-dihydro-2H-1-benzazepine-1,7-dicarboxylate

C21H21NO5 — CID 162403341

IUPAC1-O-benzyl 7-O-ethyl 5-oxo-3,4-dihydro-2H-1-benzazepine-1,7-dicarboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(=O)CCCN2C(=O)OCc1ccccc1
InChIInChI=1S/C21H21NO5/c1-2-26-20(24)16-10-11-18-17(13-16)19(23)9-6-12-22(18)21(25)27-14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,2,6,9,12,14H2,1H3
InChIKeyABIDSSSAXXPUKN-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.98
Rot. Bonds4

About 1-O-benzyl 7-O-ethyl 5-oxo-3,4-dihydro-2H-1-benzazepine-1,7-dicarboxylate

1-O-benzyl 7-O-ethyl 5-oxo-3,4-dihydro-2H-1-benzazepine-1,7-dicarboxylate (PubChem CID 162403341) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 1-O-benzyl 7-O-ethyl 5-oxo-3,4-dihydro-2H-1-benzazepine-1,7-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 7-O-ethyl 5-oxo-3,4-dihydro-2H-1-benzazepine-1,7-dicarboxylate
PubChem CID162403341
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name1-O-benzyl 7-O-ethyl 5-oxo-3,4-dihydro-2H-1-benzazepine-1,7-dicarboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(=O)CCCN2C(=O)OCc1ccccc1
InChIInChI=1S/C21H21NO5/c1-2-26-20(24)16-10-11-18-17(13-16)19(23)9-6-12-22(18)21(25)27-14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,2,6,9,12,14H2,1H3
InChIKeyABIDSSSAXXPUKN-UHFFFAOYSA-N
XLogP3.98
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-benzyl 7-O-ethyl 5-oxo-3,4-dihydro-2H-1-benzazepine-1,7-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 7-O-ethyl 5-oxo-3,4-dihydro-2H-1-benzazepine-1,7-dicarboxylate?
The IUPAC name of 1-O-benzyl 7-O-ethyl 5-oxo-3,4-dihydro-2H-1-benzazepine-1,7-dicarboxylate (CID 162403341) is 1-O-benzyl 7-O-ethyl 5-oxo-3,4-dihydro-2H-1-benzazepine-1,7-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 7-O-ethyl 5-oxo-3,4-dihydro-2H-1-benzazepine-1,7-dicarboxylate?
The canonical SMILES for 1-O-benzyl 7-O-ethyl 5-oxo-3,4-dihydro-2H-1-benzazepine-1,7-dicarboxylate is CCOC(=O)c1ccc2c(c1)C(=O)CCCN2C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 7-O-ethyl 5-oxo-3,4-dihydro-2H-1-benzazepine-1,7-dicarboxylate?
The InChIKey is ABIDSSSAXXPUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-2-26-20(24)16-10-11-18-17(13-16)19(23)9-6-12-22(18)21(25)27-14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,2,6,9,12,14H2,1H3.
What are the key properties of 1-O-benzyl 7-O-ethyl 5-oxo-3,4-dihydro-2H-1-benzazepine-1,7-dicarboxylate?
1-O-benzyl 7-O-ethyl 5-oxo-3,4-dihydro-2H-1-benzazepine-1,7-dicarboxylate has a molecular weight of 367.40 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 7-O-ethyl 5-oxo-3,4-dihydro-2H-1-benzazepine-1,7-dicarboxylate is sourced from PubChem (CID 162403341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).