3-ethyl-N-[1-(4-fluorophenyl)cyclopentyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C22H25FN2O3 — CID 16674506

IUPAC3-ethyl-N-[1-(4-fluorophenyl)cyclopentyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCCN1CC23C=CC(O2)C(C(=O)NC2(c4ccc(F)cc4)CCCC2)C3C1=O
InChIInChI=1S/C22H25FN2O3/c1-2-25-13-22-12-9-16(28-22)17(18(22)20(25)27)19(26)24-21(10-3-4-11-21)14-5-7-15(23)8-6-14/h5-9,12,16-18H,2-4,10-11,13H2,1H3,(H,24,26)
InChIKeyGOPIUFURVJPNIZ-UHFFFAOYSA-N
MW384.45 g/mol
LogP2.51
Rot. Bonds4

About 3-ethyl-N-[1-(4-fluorophenyl)cyclopentyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

3-ethyl-N-[1-(4-fluorophenyl)cyclopentyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 16674506) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is 3-ethyl-N-[1-(4-fluorophenyl)cyclopentyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[1-(4-fluorophenyl)cyclopentyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID16674506
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name3-ethyl-N-[1-(4-fluorophenyl)cyclopentyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCCN1CC23C=CC(O2)C(C(=O)NC2(c4ccc(F)cc4)CCCC2)C3C1=O
InChIInChI=1S/C22H25FN2O3/c1-2-25-13-22-12-9-16(28-22)17(18(22)20(25)27)19(26)24-21(10-3-4-11-21)14-5-7-15(23)8-6-14/h5-9,12,16-18H,2-4,10-11,13H2,1H3,(H,24,26)
InChIKeyGOPIUFURVJPNIZ-UHFFFAOYSA-N
XLogP2.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-ethyl-N-[1-(4-fluorophenyl)cyclopentyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of 3-ethyl-N-[1-(4-fluorophenyl)cyclopentyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 16674506) is 3-ethyl-N-[1-(4-fluorophenyl)cyclopentyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for 3-ethyl-N-[1-(4-fluorophenyl)cyclopentyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for 3-ethyl-N-[1-(4-fluorophenyl)cyclopentyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is CCN1CC23C=CC(O2)C(C(=O)NC2(c4ccc(F)cc4)CCCC2)C3C1=O.
What is the InChIKey of 3-ethyl-N-[1-(4-fluorophenyl)cyclopentyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is GOPIUFURVJPNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-2-25-13-22-12-9-16(28-22)17(18(22)20(25)27)19(26)24-21(10-3-4-11-21)14-5-7-15(23)8-6-14/h5-9,12,16-18H,2-4,10-11,13H2,1H3,(H,24,26).
What are the key properties of 3-ethyl-N-[1-(4-fluorophenyl)cyclopentyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
3-ethyl-N-[1-(4-fluorophenyl)cyclopentyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 384.45 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[1-(4-fluorophenyl)cyclopentyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 16674506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).