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

C23H19F3N2O2 — CID 91527586

IUPAC1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one
SMILESO=C(C#Cc1ccc(C(F)(F)F)cc1)N1CCC2(C=C(c3ccccc3)NO2)CC1
InChIInChI=1S/C23H19F3N2O2/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/h1-7,9-10,16,27H,12-15H2
InChIKeyCWNMRRILFVDLGE-UHFFFAOYSA-N
MW412.41 g/mol
LogP3.99
Rot. Bonds1

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

1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one (PubChem CID 91527586) has the molecular formula C23H19F3N2O2 and a molecular weight of 412.41 g/mol. Its IUPAC name is 1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one
PubChem CID91527586
Molecular FormulaC23H19F3N2O2
Molecular Weight412.41 g/mol
Exact Mass412.14
IUPAC Name1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one
SMILESO=C(C#Cc1ccc(C(F)(F)F)cc1)N1CCC2(C=C(c3ccccc3)NO2)CC1
InChIInChI=1S/C23H19F3N2O2/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/h1-7,9-10,16,27H,12-15H2
InChIKeyCWNMRRILFVDLGE-UHFFFAOYSA-N
XLogP3.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one?
The IUPAC name of 1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one (CID 91527586) is 1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one.
What is the SMILES notation for 1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one?
The canonical SMILES for 1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one is O=C(C#Cc1ccc(C(F)(F)F)cc1)N1CCC2(C=C(c3ccccc3)NO2)CC1.
What is the InChIKey of 1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one?
The InChIKey is CWNMRRILFVDLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O2/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/h1-7,9-10,16,27H,12-15H2.
What are the key properties of 1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one?
1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one has a molecular weight of 412.41 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 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-3-en-8-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one is sourced from PubChem (CID 91527586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).