3-[1-(2,4-difluorophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione

C17H19F2NO3 — CID 77394023

IUPAC3-[1-(2,4-difluorophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
SMILESCC(c1ccc(F)cc1F)N1CCC2(CCC(=O)CC2)OC1=O
InChIInChI=1S/C17H19F2NO3/c1-11(14-3-2-12(18)10-15(14)19)20-9-8-17(23-16(20)22)6-4-13(21)5-7-17/h2-3,10-11H,4-9H2,1H3
InChIKeyREZAKTPCUNXMOX-UHFFFAOYSA-N
MW323.34 g/mol
LogP3.75
Rot. Bonds2

About 3-[1-(2,4-difluorophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione

3-[1-(2,4-difluorophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione (PubChem CID 77394023) has the molecular formula C17H19F2NO3 and a molecular weight of 323.34 g/mol. Its IUPAC name is 3-[1-(2,4-difluorophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione.

Molecular Properties

Compound Name3-[1-(2,4-difluorophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
PubChem CID77394023
Molecular FormulaC17H19F2NO3
Molecular Weight323.34 g/mol
Exact Mass323.13
IUPAC Name3-[1-(2,4-difluorophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
SMILESCC(c1ccc(F)cc1F)N1CCC2(CCC(=O)CC2)OC1=O
InChIInChI=1S/C17H19F2NO3/c1-11(14-3-2-12(18)10-15(14)19)20-9-8-17(23-16(20)22)6-4-13(21)5-7-17/h2-3,10-11H,4-9H2,1H3
InChIKeyREZAKTPCUNXMOX-UHFFFAOYSA-N
XLogP3.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-difluorophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione?
The IUPAC name of 3-[1-(2,4-difluorophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione (CID 77394023) is 3-[1-(2,4-difluorophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione.
What is the SMILES notation for 3-[1-(2,4-difluorophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione?
The canonical SMILES for 3-[1-(2,4-difluorophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione is CC(c1ccc(F)cc1F)N1CCC2(CCC(=O)CC2)OC1=O.
What is the InChIKey of 3-[1-(2,4-difluorophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione?
The InChIKey is REZAKTPCUNXMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO3/c1-11(14-3-2-12(18)10-15(14)19)20-9-8-17(23-16(20)22)6-4-13(21)5-7-17/h2-3,10-11H,4-9H2,1H3.
What are the key properties of 3-[1-(2,4-difluorophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione?
3-[1-(2,4-difluorophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione has a molecular weight of 323.34 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-difluorophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione is sourced from PubChem (CID 77394023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).