ethyl 8-hydroxy-5-oxo-2,3-dihydro-1H-4,1-benzoxazepine-2-carboxylate

C12H13NO5 — CID 115073526

IUPACethyl 8-hydroxy-5-oxo-2,3-dihydro-1H-4,1-benzoxazepine-2-carboxylate
SMILESCCOC(=O)C1COC(=O)c2ccc(O)cc2N1
InChIInChI=1S/C12H13NO5/c1-2-17-12(16)10-6-18-11(15)8-4-3-7(14)5-9(8)13-10/h3-5,10,13-14H,2,6H2,1H3
InChIKeyHYEZZNOJJKEKOC-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.91
Rot. Bonds2

About ethyl 8-hydroxy-5-oxo-2,3-dihydro-1H-4,1-benzoxazepine-2-carboxylate

ethyl 8-hydroxy-5-oxo-2,3-dihydro-1H-4,1-benzoxazepine-2-carboxylate (PubChem CID 115073526) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is ethyl 8-hydroxy-5-oxo-2,3-dihydro-1H-4,1-benzoxazepine-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-hydroxy-5-oxo-2,3-dihydro-1H-4,1-benzoxazepine-2-carboxylate
PubChem CID115073526
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Nameethyl 8-hydroxy-5-oxo-2,3-dihydro-1H-4,1-benzoxazepine-2-carboxylate
SMILESCCOC(=O)C1COC(=O)c2ccc(O)cc2N1
InChIInChI=1S/C12H13NO5/c1-2-17-12(16)10-6-18-11(15)8-4-3-7(14)5-9(8)13-10/h3-5,10,13-14H,2,6H2,1H3
InChIKeyHYEZZNOJJKEKOC-UHFFFAOYSA-N
XLogP0.91
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 8-hydroxy-5-oxo-2,3-dihydro-1H-4,1-benzoxazepine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 8-hydroxy-5-oxo-2,3-dihydro-1H-4,1-benzoxazepine-2-carboxylate?
The IUPAC name of ethyl 8-hydroxy-5-oxo-2,3-dihydro-1H-4,1-benzoxazepine-2-carboxylate (CID 115073526) is ethyl 8-hydroxy-5-oxo-2,3-dihydro-1H-4,1-benzoxazepine-2-carboxylate.
What is the SMILES notation for ethyl 8-hydroxy-5-oxo-2,3-dihydro-1H-4,1-benzoxazepine-2-carboxylate?
The canonical SMILES for ethyl 8-hydroxy-5-oxo-2,3-dihydro-1H-4,1-benzoxazepine-2-carboxylate is CCOC(=O)C1COC(=O)c2ccc(O)cc2N1.
What is the InChIKey of ethyl 8-hydroxy-5-oxo-2,3-dihydro-1H-4,1-benzoxazepine-2-carboxylate?
The InChIKey is HYEZZNOJJKEKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-2-17-12(16)10-6-18-11(15)8-4-3-7(14)5-9(8)13-10/h3-5,10,13-14H,2,6H2,1H3.
What are the key properties of ethyl 8-hydroxy-5-oxo-2,3-dihydro-1H-4,1-benzoxazepine-2-carboxylate?
ethyl 8-hydroxy-5-oxo-2,3-dihydro-1H-4,1-benzoxazepine-2-carboxylate has a molecular weight of 251.24 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-hydroxy-5-oxo-2,3-dihydro-1H-4,1-benzoxazepine-2-carboxylate is sourced from PubChem (CID 115073526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).