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

C23H21F3N2O2 — CID 90897322

IUPAC3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(C=CN1CCC2(C=C(c3ccccc3)NO2)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H21F3N2O2/c24-23(25,26)19-8-6-18(7-9-19)21(29)10-13-28-14-11-22(12-15-28)16-20(27-30-22)17-4-2-1-3-5-17/h1-10,13,16,27H,11-12,14-15H2
InChIKeyQQELJMVAEAQEPL-UHFFFAOYSA-N
MW414.43 g/mol
LogP4.81
Rot. Bonds4

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

3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 90897322) has the molecular formula C23H21F3N2O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID90897322
Molecular FormulaC23H21F3N2O2
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(C=CN1CCC2(C=C(c3ccccc3)NO2)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H21F3N2O2/c24-23(25,26)19-8-6-18(7-9-19)21(29)10-13-28-14-11-22(12-15-28)16-20(27-30-22)17-4-2-1-3-5-17/h1-10,13,16,27H,11-12,14-15H2
InChIKeyQQELJMVAEAQEPL-UHFFFAOYSA-N
XLogP4.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-(4-Tert-butylphenyl)-3-[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one
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CID 90949268
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CID 90959092
1-(4-Tert-butylphenyl)-2-methyl-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one
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3-(3-Phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
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CID 91191036
1-(4-Tert-butylphenyl)-3-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one
CID 91269513

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 90897322) is 3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(C=CN1CCC2(C=C(c3ccccc3)NO2)CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is QQELJMVAEAQEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O2/c24-23(25,26)19-8-6-18(7-9-19)21(29)10-13-28-14-11-22(12-15-28)16-20(27-30-22)17-4-2-1-3-5-17/h1-10,13,16,27H,11-12,14-15H2.
What are the key properties of 3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 414.43 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 90897322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).