1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone

C17H23FN2O3 — CID 109000408

IUPAC1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone
SMILESO=C(CNCCc1ccc(F)cc1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C17H23FN2O3/c18-15-3-1-14(2-4-15)5-8-19-13-16(21)20-9-6-17(7-10-20)22-11-12-23-17/h1-4,19H,5-13H2
InChIKeyQICRKZJGVUCMJI-UHFFFAOYSA-N
MW322.38 g/mol
LogP1.32
Rot. Bonds5

About 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone (PubChem CID 109000408) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone.

Molecular Properties

Compound Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone
PubChem CID109000408
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone
SMILESO=C(CNCCc1ccc(F)cc1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C17H23FN2O3/c18-15-3-1-14(2-4-15)5-8-19-13-16(21)20-9-6-17(7-10-20)22-11-12-23-17/h1-4,19H,5-13H2
InChIKeyQICRKZJGVUCMJI-UHFFFAOYSA-N
XLogP1.32
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone?
The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone (CID 109000408) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone.
What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone?
The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone is O=C(CNCCc1ccc(F)cc1)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone?
The InChIKey is QICRKZJGVUCMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3/c18-15-3-1-14(2-4-15)5-8-19-13-16(21)20-9-6-17(7-10-20)22-11-12-23-17/h1-4,19H,5-13H2.
What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone?
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone has a molecular weight of 322.38 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone is sourced from PubChem (CID 109000408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).