4,4,4-trifluoro-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one

C18H21F3N2O3 — CID 76684782

IUPAC4,4,4-trifluoro-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one
SMILESCOc1cccc(C2=NOC3(CCN(C(=O)CCC(F)(F)F)CC3)C2)c1
InChIInChI=1S/C18H21F3N2O3/c1-25-14-4-2-3-13(11-14)15-12-17(26-22-15)7-9-23(10-8-17)16(24)5-6-18(19,20)21/h2-4,11H,5-10,12H2,1H3
InChIKeyYEOZLFORHZFMAS-UHFFFAOYSA-N
MW370.37 g/mol
LogP3.52
Rot. Bonds4

About 4,4,4-trifluoro-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one

4,4,4-trifluoro-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one (PubChem CID 76684782) has the molecular formula C18H21F3N2O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one
PubChem CID76684782
Molecular FormulaC18H21F3N2O3
Molecular Weight370.37 g/mol
Exact Mass370.15
IUPAC Name4,4,4-trifluoro-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one
SMILESCOc1cccc(C2=NOC3(CCN(C(=O)CCC(F)(F)F)CC3)C2)c1
InChIInChI=1S/C18H21F3N2O3/c1-25-14-4-2-3-13(11-14)15-12-17(26-22-15)7-9-23(10-8-17)16(24)5-6-18(19,20)21/h2-4,11H,5-10,12H2,1H3
InChIKeyYEOZLFORHZFMAS-UHFFFAOYSA-N
XLogP3.52
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2,2-diphenylpropan-1-one
CID 69279831
1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one
CID 69279350
1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-(pentafluoro-λ6-sulfanyl)prop-2-en-1-one
CID 173159248
5,5,5-trifluoro-1-[3-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one;dihydrate
CID 144649404
3-(3-methoxyphenyl)-N-(2-phenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69322981
3-(3-methoxyphenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
CID 87782087
3-(3-methoxyphenyl)-N-(3-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 11964834
4,4,4-trifluoro-1-[3-(1,3-thiazol-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one
CID 90251748
3-(4-tert-butylphenyl)-N-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69323247
[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[(4-methylphenyl)methyl]carbamate
CID 69278103
4-oxo-4-(3-pyridin-3-yl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butanoic acid
CID 134789729
3-(4-tert-butylphenyl)-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 69278830

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one (CID 76684782) is 4,4,4-trifluoro-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one is COc1cccc(C2=NOC3(CCN(C(=O)CCC(F)(F)F)CC3)C2)c1.
What is the InChIKey of 4,4,4-trifluoro-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one?
The InChIKey is YEOZLFORHZFMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O3/c1-25-14-4-2-3-13(11-14)15-12-17(26-22-15)7-9-23(10-8-17)16(24)5-6-18(19,20)21/h2-4,11H,5-10,12H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one?
4,4,4-trifluoro-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one has a molecular weight of 370.37 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one is sourced from PubChem (CID 76684782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).