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

C23H21F3N2O2 — CID 69323083

IUPAC1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(C(F)(F)F)cc1)N1CCC2(CC1)CC(c1ccccc1)=NO2
InChIInChI=1S/C23H21F3N2O2/c24-23(25,26)19-9-6-17(7-10-19)8-11-21(29)28-14-12-22(13-15-28)16-20(27-30-22)18-4-2-1-3-5-18/h1-11H,12-16H2
InChIKeyJFIWTOCVOKRMGB-UHFFFAOYSA-N
MW414.43 g/mol
LogP4.90
Rot. Bonds3

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

1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 69323083) has the molecular formula C23H21F3N2O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID69323083
Molecular FormulaC23H21F3N2O2
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(C(F)(F)F)cc1)N1CCC2(CC1)CC(c1ccccc1)=NO2
InChIInChI=1S/C23H21F3N2O2/c24-23(25,26)19-9-6-17(7-10-19)8-11-21(29)28-14-12-22(13-15-28)16-20(27-30-22)18-4-2-1-3-5-18/h1-11H,12-16H2
InChIKeyJFIWTOCVOKRMGB-UHFFFAOYSA-N
XLogP4.90
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sMARt-420
CID 75593322
(4-Methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
CID 134791614
[4-(Trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
CID 134793533
2-Phenyl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone
CID 134800806
N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 134801630
Cyclopropyl-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
CID 134801980
2-Chloro-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone
CID 134802407
2-(4-Fluorophenyl)-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone
CID 134803142
Cyclopentyl-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
CID 134803523
(2-Fluorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
CID 134803947
3-Phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 134788635
(3-Phenyl-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 134790611

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 69323083) is 1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(C=Cc1ccc(C(F)(F)F)cc1)N1CCC2(CC1)CC(c1ccccc1)=NO2.
What is the InChIKey of 1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is JFIWTOCVOKRMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O2/c24-23(25,26)19-9-6-17(7-10-19)8-11-21(29)28-14-12-22(13-15-28)16-20(27-30-22)18-4-2-1-3-5-18/h1-11H,12-16H2.
What are the key properties of 1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 414.43 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 69323083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).