(E)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-6-(4-fluorophenyl)-6-hydroxyhex-2-en-1-one

C22H28FNO4S — CID 70951878

IUPAC(E)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-6-(4-fluorophenyl)-6-hydroxyhex-2-en-1-one
SMILESCC1(C)C2CCC13CS(=O)(=O)N(C(=O)/C=C/CCC(O)c1ccc(F)cc1)C3C2
InChIInChI=1S/C22H28FNO4S/c1-21(2)16-11-12-22(21)14-29(27,28)24(19(22)13-16)20(26)6-4-3-5-18(25)15-7-9-17(23)10-8-15/h4,6-10,16,18-19,25H,3,5,11-14H2,1-2H3/b6-4+
InChIKeyANSSAWPFKYZUBN-GQCTYLIASA-N
MW421.53 g/mol
LogP3.56
Rot. Bonds5

About (E)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-6-(4-fluorophenyl)-6-hydroxyhex-2-en-1-one

(E)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-6-(4-fluorophenyl)-6-hydroxyhex-2-en-1-one (PubChem CID 70951878) has the molecular formula C22H28FNO4S and a molecular weight of 421.53 g/mol. Its IUPAC name is (E)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-6-(4-fluorophenyl)-6-hydroxyhex-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-6-(4-fluorophenyl)-6-hydroxyhex-2-en-1-one
PubChem CID70951878
Molecular FormulaC22H28FNO4S
Molecular Weight421.53 g/mol
Exact Mass421.17
IUPAC Name(E)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-6-(4-fluorophenyl)-6-hydroxyhex-2-en-1-one
SMILESCC1(C)C2CCC13CS(=O)(=O)N(C(=O)/C=C/CCC(O)c1ccc(F)cc1)C3C2
InChIInChI=1S/C22H28FNO4S/c1-21(2)16-11-12-22(21)14-29(27,28)24(19(22)13-16)20(26)6-4-3-5-18(25)15-7-9-17(23)10-8-15/h4,6-10,16,18-19,25H,3,5,11-14H2,1-2H3/b6-4+
InChIKeyANSSAWPFKYZUBN-GQCTYLIASA-N
XLogP3.56
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-6-(4-fluorophenyl)-6-hydroxyhex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-6-(4-fluorophenyl)-6-hydroxyhex-2-en-1-one?
The IUPAC name of (E)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-6-(4-fluorophenyl)-6-hydroxyhex-2-en-1-one (CID 70951878) is (E)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-6-(4-fluorophenyl)-6-hydroxyhex-2-en-1-one.
What is the SMILES notation for (E)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-6-(4-fluorophenyl)-6-hydroxyhex-2-en-1-one?
The canonical SMILES for (E)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-6-(4-fluorophenyl)-6-hydroxyhex-2-en-1-one is CC1(C)C2CCC13CS(=O)(=O)N(C(=O)/C=C/CCC(O)c1ccc(F)cc1)C3C2.
What is the InChIKey of (E)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-6-(4-fluorophenyl)-6-hydroxyhex-2-en-1-one?
The InChIKey is ANSSAWPFKYZUBN-GQCTYLIASA-N. The full InChI is InChI=1S/C22H28FNO4S/c1-21(2)16-11-12-22(21)14-29(27,28)24(19(22)13-16)20(26)6-4-3-5-18(25)15-7-9-17(23)10-8-15/h4,6-10,16,18-19,25H,3,5,11-14H2,1-2H3/b6-4+.
What are the key properties of (E)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-6-(4-fluorophenyl)-6-hydroxyhex-2-en-1-one?
(E)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-6-(4-fluorophenyl)-6-hydroxyhex-2-en-1-one has a molecular weight of 421.53 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-6-(4-fluorophenyl)-6-hydroxyhex-2-en-1-one is sourced from PubChem (CID 70951878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).