ethyl 4-fluoro-5-oxo-1-(2-oxo-2-phenylmethoxyethyl)azepane-4-carboxylate

C18H22FNO5 — CID 137414043

IUPACethyl 4-fluoro-5-oxo-1-(2-oxo-2-phenylmethoxyethyl)azepane-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(CC(=O)OCc2ccccc2)CCC1=O
InChIInChI=1S/C18H22FNO5/c1-2-24-17(23)18(19)9-11-20(10-8-15(18)21)12-16(22)25-13-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3
InChIKeyDWXLHJHIGXELIA-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.67
Rot. Bonds6

About ethyl 4-fluoro-5-oxo-1-(2-oxo-2-phenylmethoxyethyl)azepane-4-carboxylate

ethyl 4-fluoro-5-oxo-1-(2-oxo-2-phenylmethoxyethyl)azepane-4-carboxylate (PubChem CID 137414043) has the molecular formula C18H22FNO5 and a molecular weight of 351.37 g/mol. Its IUPAC name is ethyl 4-fluoro-5-oxo-1-(2-oxo-2-phenylmethoxyethyl)azepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-5-oxo-1-(2-oxo-2-phenylmethoxyethyl)azepane-4-carboxylate
PubChem CID137414043
Molecular FormulaC18H22FNO5
Molecular Weight351.37 g/mol
Exact Mass351.15
IUPAC Nameethyl 4-fluoro-5-oxo-1-(2-oxo-2-phenylmethoxyethyl)azepane-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(CC(=O)OCc2ccccc2)CCC1=O
InChIInChI=1S/C18H22FNO5/c1-2-24-17(23)18(19)9-11-20(10-8-15(18)21)12-16(22)25-13-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3
InChIKeyDWXLHJHIGXELIA-UHFFFAOYSA-N
XLogP1.67
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-5-oxo-1-(2-oxo-2-phenylmethoxyethyl)azepane-4-carboxylate?
The IUPAC name of ethyl 4-fluoro-5-oxo-1-(2-oxo-2-phenylmethoxyethyl)azepane-4-carboxylate (CID 137414043) is ethyl 4-fluoro-5-oxo-1-(2-oxo-2-phenylmethoxyethyl)azepane-4-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-5-oxo-1-(2-oxo-2-phenylmethoxyethyl)azepane-4-carboxylate?
The canonical SMILES for ethyl 4-fluoro-5-oxo-1-(2-oxo-2-phenylmethoxyethyl)azepane-4-carboxylate is CCOC(=O)C1(F)CCN(CC(=O)OCc2ccccc2)CCC1=O.
What is the InChIKey of ethyl 4-fluoro-5-oxo-1-(2-oxo-2-phenylmethoxyethyl)azepane-4-carboxylate?
The InChIKey is DWXLHJHIGXELIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO5/c1-2-24-17(23)18(19)9-11-20(10-8-15(18)21)12-16(22)25-13-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3.
What are the key properties of ethyl 4-fluoro-5-oxo-1-(2-oxo-2-phenylmethoxyethyl)azepane-4-carboxylate?
ethyl 4-fluoro-5-oxo-1-(2-oxo-2-phenylmethoxyethyl)azepane-4-carboxylate has a molecular weight of 351.37 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-5-oxo-1-(2-oxo-2-phenylmethoxyethyl)azepane-4-carboxylate is sourced from PubChem (CID 137414043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).