4,4-difluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)pentan-1-one

C18H22F2N2O2 — CID 118546623

IUPAC4,4-difluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)pentan-1-one
SMILESCC(F)(F)CCC(=O)N1CCC2(CC1)CC(c1ccccc1)=NO2
InChIInChI=1S/C18H22F2N2O2/c1-17(19,20)8-7-16(23)22-11-9-18(10-12-22)13-15(21-24-18)14-5-3-2-4-6-14/h2-6H,7-13H2,1H3
InChIKeyDXZICZZRDQYUNR-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.61
Rot. Bonds4

About 4,4-difluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)pentan-1-one

4,4-difluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)pentan-1-one (PubChem CID 118546623) has the molecular formula C18H22F2N2O2 and a molecular weight of 336.38 g/mol. Its IUPAC name is 4,4-difluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)pentan-1-one.

Molecular Properties

Compound Name4,4-difluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)pentan-1-one
PubChem CID118546623
Molecular FormulaC18H22F2N2O2
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name4,4-difluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)pentan-1-one
SMILESCC(F)(F)CCC(=O)N1CCC2(CC1)CC(c1ccccc1)=NO2
InChIInChI=1S/C18H22F2N2O2/c1-17(19,20)8-7-16(23)22-11-9-18(10-12-22)13-15(21-24-18)14-5-3-2-4-6-14/h2-6H,7-13H2,1H3
InChIKeyDXZICZZRDQYUNR-UHFFFAOYSA-N
XLogP3.61
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)pentan-1-one?
The IUPAC name of 4,4-difluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)pentan-1-one (CID 118546623) is 4,4-difluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)pentan-1-one.
What is the SMILES notation for 4,4-difluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)pentan-1-one?
The canonical SMILES for 4,4-difluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)pentan-1-one is CC(F)(F)CCC(=O)N1CCC2(CC1)CC(c1ccccc1)=NO2.
What is the InChIKey of 4,4-difluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)pentan-1-one?
The InChIKey is DXZICZZRDQYUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O2/c1-17(19,20)8-7-16(23)22-11-9-18(10-12-22)13-15(21-24-18)14-5-3-2-4-6-14/h2-6H,7-13H2,1H3.
What are the key properties of 4,4-difluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)pentan-1-one?
4,4-difluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)pentan-1-one has a molecular weight of 336.38 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)pentan-1-one is sourced from PubChem (CID 118546623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).