(E)-3-(1,3-benzodioxol-5-yl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]prop-2-en-1-one

C21H20FNO5S — CID 121192349

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CCC(c2ccccc2F)S(=O)(=O)CC1
InChIInChI=1S/C21H20FNO5S/c22-17-4-2-1-3-16(17)20-9-10-23(11-12-29(20,25)26)21(24)8-6-15-5-7-18-19(13-15)28-14-27-18/h1-8,13,20H,9-12,14H2/b8-6+
InChIKeyGGOMKZZCOONNEN-SOFGYWHQSA-N
MW417.46 g/mol
LogP2.96
Rot. Bonds3

About (E)-3-(1,3-benzodioxol-5-yl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]prop-2-en-1-one (PubChem CID 121192349) has the molecular formula C21H20FNO5S and a molecular weight of 417.46 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]prop-2-en-1-one
PubChem CID121192349
Molecular FormulaC21H20FNO5S
Molecular Weight417.46 g/mol
Exact Mass417.10
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CCC(c2ccccc2F)S(=O)(=O)CC1
InChIInChI=1S/C21H20FNO5S/c22-17-4-2-1-3-16(17)20-9-10-23(11-12-29(20,25)26)21(24)8-6-15-5-7-18-19(13-15)28-14-27-18/h1-8,13,20H,9-12,14H2/b8-6+
InChIKeyGGOMKZZCOONNEN-SOFGYWHQSA-N
XLogP2.96
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
CID 171130663
(E)-3-(3,4-dimethoxyphenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]prop-2-en-1-one
CID 119104395
(E)-3-(1,3-benzodioxol-5-yl)-1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]prop-2-en-1-one
CID 129356767
(E)-3-(4-chlorophenyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
CID 121192034
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
4-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]morpholine-3,5-dione
CID 131703185
2-(1,3-benzodioxol-5-yl)-1-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]ethanone
CID 129357533
(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]prop-2-enamide
CID 2171808
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]penta-2,4-dien-1-one
CID 172559065
2-(2-chloro-6-fluorophenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
CID 121192548
3,3,3-trifluoro-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]propan-1-one
CID 121192496
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 114679815

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]prop-2-en-1-one (CID 121192349) is (E)-3-(1,3-benzodioxol-5-yl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]prop-2-en-1-one is O=C(/C=C/c1ccc2c(c1)OCO2)N1CCC(c2ccccc2F)S(=O)(=O)CC1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]prop-2-en-1-one?
The InChIKey is GGOMKZZCOONNEN-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H20FNO5S/c22-17-4-2-1-3-16(17)20-9-10-23(11-12-29(20,25)26)21(24)8-6-15-5-7-18-19(13-15)28-14-27-18/h1-8,13,20H,9-12,14H2/b8-6+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]prop-2-en-1-one has a molecular weight of 417.46 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]prop-2-en-1-one is sourced from PubChem (CID 121192349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).