ethyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate

C16H22FNO3 — CID 79044727

IUPACethyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate
SMILESCCOC(=O)C1(Nc2cc(C)cc(F)c2)CCCOCC1
InChIInChI=1S/C16H22FNO3/c1-3-21-15(19)16(5-4-7-20-8-6-16)18-14-10-12(2)9-13(17)11-14/h9-11,18H,3-8H2,1-2H3
InChIKeyMSUAZOCAPYPVAZ-UHFFFAOYSA-N
MW295.35 g/mol
LogP3.05
Rot. Bonds4

About ethyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate

ethyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate (PubChem CID 79044727) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is ethyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate
PubChem CID79044727
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Nameethyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate
SMILESCCOC(=O)C1(Nc2cc(C)cc(F)c2)CCCOCC1
InChIInChI=1S/C16H22FNO3/c1-3-21-15(19)16(5-4-7-20-8-6-16)18-14-10-12(2)9-13(17)11-14/h9-11,18H,3-8H2,1-2H3
InChIKeyMSUAZOCAPYPVAZ-UHFFFAOYSA-N
XLogP3.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(3-fluoro-5-methylanilino)oxepane-4-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 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate?
The IUPAC name of ethyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate (CID 79044727) is ethyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate.
What is the SMILES notation for ethyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate?
The canonical SMILES for ethyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate is CCOC(=O)C1(Nc2cc(C)cc(F)c2)CCCOCC1.
What is the InChIKey of ethyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate?
The InChIKey is MSUAZOCAPYPVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-3-21-15(19)16(5-4-7-20-8-6-16)18-14-10-12(2)9-13(17)11-14/h9-11,18H,3-8H2,1-2H3.
What are the key properties of ethyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate?
ethyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate has a molecular weight of 295.35 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate is sourced from PubChem (CID 79044727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).