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

C17H19F5N2O3S — CID 173159248

IUPAC1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-(pentafluoro-λ6-sulfanyl)prop-2-en-1-one
SMILESCOc1cccc(C2=NOC3(CCN(C(=O)C=CS(F)(F)(F)(F)F)CC3)C2)c1
InChIInChI=1S/C17H19F5N2O3S/c1-26-14-4-2-3-13(11-14)15-12-17(27-23-15)6-8-24(9-7-17)16(25)5-10-28(18,19,20,21)22/h2-5,10-11H,6-9,12H2,1H3
InChIKeyGXCDKTMTPYCPDC-UHFFFAOYSA-N
MW426.41 g/mol
LogP4.99
Rot. Bonds4

About 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

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 (PubChem CID 173159248) has the molecular formula C17H19F5N2O3S and a molecular weight of 426.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-(pentafluoro-λ6-sulfanyl)prop-2-en-1-one
PubChem CID173159248
Molecular FormulaC17H19F5N2O3S
Molecular Weight426.41 g/mol
Exact Mass426.10
IUPAC Name1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-(pentafluoro-λ6-sulfanyl)prop-2-en-1-one
SMILESCOc1cccc(C2=NOC3(CCN(C(=O)C=CS(F)(F)(F)(F)F)CC3)C2)c1
InChIInChI=1S/C17H19F5N2O3S/c1-26-14-4-2-3-13(11-14)15-12-17(27-23-15)6-8-24(9-7-17)16(25)5-10-28(18,19,20,21)22/h2-5,10-11H,6-9,12H2,1H3
InChIKeyGXCDKTMTPYCPDC-UHFFFAOYSA-N
XLogP4.99
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2,2-diphenylpropan-1-one
CID 69279831
3-(3-methoxyphenyl)-N-(2-phenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69322981
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
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
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
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-(3-chlorophenyl)carbamate
CID 69277979
[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[(4-methylphenyl)methyl]carbamate
CID 69278103
[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[(2-methylphenyl)methyl]carbamate
CID 69278098
3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid
CID 69317469

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(C2=NOC3(CCN(C(=O)C=CS(F)(F)(F)(F)F)CC3)C2)c1.
What is the InChIKey of 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?
The InChIKey is GXCDKTMTPYCPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F5N2O3S/c1-26-14-4-2-3-13(11-14)15-12-17(27-23-15)6-8-24(9-7-17)16(25)5-10-28(18,19,20,21)22/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 426.41 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173159248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).