3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylpropanamide

C36H31FN4O6S — CID 165100365

IUPAC3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylpropanamide
SMILESCN(Cc1ccc(-c2[nH]c3cc(F)cc4c3c2CCCC4=O)cc1)C(=O)CCSc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C36H31FN4O6S/c1-40(18-19-8-10-20(11-9-19)33-22-4-2-6-27(42)24-16-21(37)17-25(38-33)31(22)24)30(44)14-15-48-28-7-3-5-23-32(28)36(47)41(35(23)46)26-12-13-29(43)39-34(26)45/h3,5,7-11,16-17,26,38H,2,4,6,12-15,18H2,1H3,(H,39,43,45)
InChIKeyYFIUELIUYGEHAG-UHFFFAOYSA-N
MW666.73 g/mol
LogP5.03
Rot. Bonds8

About 3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylpropanamide

3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylpropanamide (PubChem CID 165100365) has the molecular formula C36H31FN4O6S and a molecular weight of 666.73 g/mol. Its IUPAC name is 3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylpropanamide
PubChem CID165100365
Molecular FormulaC36H31FN4O6S
Molecular Weight666.73 g/mol
Exact Mass666.19
IUPAC Name3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylpropanamide
SMILESCN(Cc1ccc(-c2[nH]c3cc(F)cc4c3c2CCCC4=O)cc1)C(=O)CCSc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C36H31FN4O6S/c1-40(18-19-8-10-20(11-9-19)33-22-4-2-6-27(42)24-16-21(37)17-25(38-33)31(22)24)30(44)14-15-48-28-7-3-5-23-32(28)36(47)41(35(23)46)26-12-13-29(43)39-34(26)45/h3,5,7-11,16-17,26,38H,2,4,6,12-15,18H2,1H3,(H,39,43,45)
InChIKeyYFIUELIUYGEHAG-UHFFFAOYSA-N
XLogP5.03
TPSA136.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.73
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylpropanamide?
The IUPAC name of 3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylpropanamide (CID 165100365) is 3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylpropanamide.
What is the SMILES notation for 3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylpropanamide?
The canonical SMILES for 3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylpropanamide is CN(Cc1ccc(-c2[nH]c3cc(F)cc4c3c2CCCC4=O)cc1)C(=O)CCSc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylpropanamide?
The InChIKey is YFIUELIUYGEHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FN4O6S/c1-40(18-19-8-10-20(11-9-19)33-22-4-2-6-27(42)24-16-21(37)17-25(38-33)31(22)24)30(44)14-15-48-28-7-3-5-23-32(28)36(47)41(35(23)46)26-12-13-29(43)39-34(26)45/h3,5,7-11,16-17,26,38H,2,4,6,12-15,18H2,1H3,(H,39,43,45).
What are the key properties of 3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylpropanamide?
3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylpropanamide has a molecular weight of 666.73 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-[[4-(6-fluoro-9-oxo-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]-N-methylpropanamide is sourced from PubChem (CID 165100365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).