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

C20H21FN2O5 — CID 5307639

IUPACethyl 2-[6-[(4-fluorophenyl)methylcarbamoyl]-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)NCc2ccc(F)cc2)C3C1=O
InChIInChI=1S/C20H21FN2O5/c1-2-27-15(24)10-23-11-20-8-7-14(28-20)16(17(20)19(23)26)18(25)22-9-12-3-5-13(21)6-4-12/h3-8,14,16-17H,2,9-11H2,1H3,(H,22,25)
InChIKeyTXCXCZBYPFXTDE-UHFFFAOYSA-N
MW388.40 g/mol
LogP0.79
Rot. Bonds6

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

ethyl 2-[6-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate (PubChem CID 5307639) has the molecular formula C20H21FN2O5 and a molecular weight of 388.40 g/mol. Its IUPAC name is ethyl 2-[6-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
PubChem CID5307639
Molecular FormulaC20H21FN2O5
Molecular Weight388.40 g/mol
Exact Mass388.14
IUPAC Nameethyl 2-[6-[(4-fluorophenyl)methylcarbamoyl]-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)NCc2ccc(F)cc2)C3C1=O
InChIInChI=1S/C20H21FN2O5/c1-2-27-15(24)10-23-11-20-8-7-14(28-20)16(17(20)19(23)26)18(25)22-9-12-3-5-13(21)6-4-12/h3-8,14,16-17H,2,9-11H2,1H3,(H,22,25)
InChIKeyTXCXCZBYPFXTDE-UHFFFAOYSA-N
XLogP0.79
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(4-fluorophenyl)methylcarbamoyl]-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-fluorophenyl)methylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate (CID 5307639) is ethyl 2-[6-[(4-fluorophenyl)methylcarbamoyl]-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-fluorophenyl)methylcarbamoyl]-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-fluorophenyl)methylcarbamoyl]-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)NCc2ccc(F)cc2)C3C1=O.
What is the InChIKey of ethyl 2-[6-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
The InChIKey is TXCXCZBYPFXTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5/c1-2-27-15(24)10-23-11-20-8-7-14(28-20)16(17(20)19(23)26)18(25)22-9-12-3-5-13(21)6-4-12/h3-8,14,16-17H,2,9-11H2,1H3,(H,22,25).
What are the key properties of ethyl 2-[6-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
ethyl 2-[6-[(4-fluorophenyl)methylcarbamoyl]-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 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate is sourced from PubChem (CID 5307639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).