3-(4-tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one

C26H29FN2O2 — CID 91223295

IUPAC3-(4-tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one
SMILESCC(C)(C)c1ccc(C=CC(=O)N2CCC3(C=C(c4cccc(F)c4)NO3)CC2)cc1
InChIInChI=1S/C26H29FN2O2/c1-25(2,3)21-10-7-19(8-11-21)9-12-24(30)29-15-13-26(14-16-29)18-23(28-31-26)20-5-4-6-22(27)17-20/h4-12,17-18,28H,13-16H2,1-3H3
InChIKeyYGWYSPQMJSHMJH-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.07
Rot. Bonds3

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

3-(4-tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one (PubChem CID 91223295) has the molecular formula C26H29FN2O2 and a molecular weight of 420.53 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one
PubChem CID91223295
Molecular FormulaC26H29FN2O2
Molecular Weight420.53 g/mol
Exact Mass420.22
IUPAC Name3-(4-tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one
SMILESCC(C)(C)c1ccc(C=CC(=O)N2CCC3(C=C(c4cccc(F)c4)NO3)CC2)cc1
InChIInChI=1S/C26H29FN2O2/c1-25(2,3)21-10-7-19(8-11-21)9-12-24(30)29-15-13-26(14-16-29)18-23(28-31-26)20-5-4-6-22(27)17-20/h4-12,17-18,28H,13-16H2,1-3H3
InChIKeyYGWYSPQMJSHMJH-UHFFFAOYSA-N
XLogP5.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one
CID 91050881
N-[5-[8-[3-(4-tert-butylphenyl)prop-2-enoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-2-fluorophenyl]methanesulfonamide
CID 91295031
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
1-[(4-Tert-butylphenyl)methyl]-6-(4-fluorophenyl)pyridin-2-one
CID 3389357
(E)-3-[4-[[4-[[acetyl(methyl)amino]methyl]-4-phenylpiperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 50992331
3-[4-[[4-[[acetyl(methyl)amino]methyl]-4-phenylpiperidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 75596806
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
CID 90745080
2-[(4-Tert-butylphenyl)methylidene]-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)butan-1-one
CID 90748659
1-(4-Tert-butylphenyl)-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one
CID 90790867
3-(2-Bromo-4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one
CID 90807238
2-(4-Tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)propan-1-one
CID 90817541
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-phenylethyl)carbamate
CID 90845726

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one (CID 91223295) is 3-(4-tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one is CC(C)(C)c1ccc(C=CC(=O)N2CCC3(C=C(c4cccc(F)c4)NO3)CC2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one?
The InChIKey is YGWYSPQMJSHMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O2/c1-25(2,3)21-10-7-19(8-11-21)9-12-24(30)29-15-13-26(14-16-29)18-23(28-31-26)20-5-4-6-22(27)17-20/h4-12,17-18,28H,13-16H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one?
3-(4-tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one has a molecular weight of 420.53 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one is sourced from PubChem (CID 91223295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).