ethyl 2-[6-[(4-fluoro-3-methylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate

C20H21FN2O5 — CID 3237261

IUPACethyl 2-[6-[(4-fluoro-3-methylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
SMILESCCOC(=O)CN1CC23C=CC(O2)C(C(=O)Nc2ccc(F)c(C)c2)C3C1=O
InChIInChI=1S/C20H21FN2O5/c1-3-27-15(24)9-23-10-20-7-6-14(28-20)16(17(20)19(23)26)18(25)22-12-4-5-13(21)11(2)8-12/h4-8,14,16-17H,3,9-10H2,1-2H3,(H,22,25)
InChIKeyHABRNCPSRFXGFW-UHFFFAOYSA-N
MW388.40 g/mol
LogP1.42
Rot. Bonds5

About ethyl 2-[6-[(4-fluoro-3-methylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate

ethyl 2-[6-[(4-fluoro-3-methylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate (PubChem CID 3237261) has the molecular formula C20H21FN2O5 and a molecular weight of 388.40 g/mol. Its IUPAC name is ethyl 2-[6-[(4-fluoro-3-methylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[(4-fluoro-3-methylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
PubChem CID3237261
Molecular FormulaC20H21FN2O5
Molecular Weight388.40 g/mol
Exact Mass388.14
IUPAC Nameethyl 2-[6-[(4-fluoro-3-methylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
SMILESCCOC(=O)CN1CC23C=CC(O2)C(C(=O)Nc2ccc(F)c(C)c2)C3C1=O
InChIInChI=1S/C20H21FN2O5/c1-3-27-15(24)9-23-10-20-7-6-14(28-20)16(17(20)19(23)26)18(25)22-12-4-5-13(21)11(2)8-12/h4-8,14,16-17H,3,9-10H2,1-2H3,(H,22,25)
InChIKeyHABRNCPSRFXGFW-UHFFFAOYSA-N
XLogP1.42
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-[6-[(4-fluoro-3-methylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate 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 2-[6-[(4-fluoro-3-methylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
The IUPAC name of ethyl 2-[6-[(4-fluoro-3-methylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate (CID 3237261) is ethyl 2-[6-[(4-fluoro-3-methylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[(4-fluoro-3-methylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-[(4-fluoro-3-methylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate is CCOC(=O)CN1CC23C=CC(O2)C(C(=O)Nc2ccc(F)c(C)c2)C3C1=O.
What is the InChIKey of ethyl 2-[6-[(4-fluoro-3-methylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
The InChIKey is HABRNCPSRFXGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5/c1-3-27-15(24)9-23-10-20-7-6-14(28-20)16(17(20)19(23)26)18(25)22-12-4-5-13(21)11(2)8-12/h4-8,14,16-17H,3,9-10H2,1-2H3,(H,22,25).
What are the key properties of ethyl 2-[6-[(4-fluoro-3-methylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
ethyl 2-[6-[(4-fluoro-3-methylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate has a molecular weight of 388.40 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(4-fluoro-3-methylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate is sourced from PubChem (CID 3237261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).