5-[3-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C44H42F2N8O6 — CID 170836196

IUPAC5-[3-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(C2CN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)CC1
InChIInChI=1S/C44H42F2N8O6/c1-23-40(24(2)60-49-23)25-6-11-35-34(18-25)47-41(36-4-3-5-39(56)52(36)28-8-10-32(45)33(46)20-28)53(35)26-14-16-50(17-15-26)29-21-51(22-29)27-7-9-30-31(19-27)44(59)54(43(30)58)37-12-13-38(55)48-42(37)57/h6-11,18-20,26,29,36-37H,3-5,12-17,21-22H2,1-2H3,(H,48,55,57)/t36-,37?/m0/s1
InChIKeyOCWNROZULZWRQM-NWDJCJOJSA-N
MW816.87 g/mol
LogP5.77
Rot. Bonds7

About 5-[3-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[3-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 170836196) has the molecular formula C44H42F2N8O6 and a molecular weight of 816.87 g/mol. Its IUPAC name is 5-[3-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[3-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID170836196
Molecular FormulaC44H42F2N8O6
Molecular Weight816.87 g/mol
Exact Mass816.32
IUPAC Name5-[3-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(C2CN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)CC1
InChIInChI=1S/C44H42F2N8O6/c1-23-40(24(2)60-49-23)25-6-11-35-34(18-25)47-41(36-4-3-5-39(56)52(36)28-8-10-32(45)33(46)20-28)53(35)26-14-16-50(17-15-26)29-21-51(22-29)27-7-9-30-31(19-27)44(59)54(43(30)58)37-12-13-38(55)48-42(37)57/h6-11,18-20,26,29,36-37H,3-5,12-17,21-22H2,1-2H3,(H,48,55,57)/t36-,37?/m0/s1
InChIKeyOCWNROZULZWRQM-NWDJCJOJSA-N
XLogP5.77
TPSA154.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.87
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[3-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[3-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 170836196) is 5-[3-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[3-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[3-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(C2CN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)CC1.
What is the InChIKey of 5-[3-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is OCWNROZULZWRQM-NWDJCJOJSA-N. The full InChI is InChI=1S/C44H42F2N8O6/c1-23-40(24(2)60-49-23)25-6-11-35-34(18-25)47-41(36-4-3-5-39(56)52(36)28-8-10-32(45)33(46)20-28)53(35)26-14-16-50(17-15-26)29-21-51(22-29)27-7-9-30-31(19-27)44(59)54(43(30)58)37-12-13-38(55)48-42(37)57/h6-11,18-20,26,29,36-37H,3-5,12-17,21-22H2,1-2H3,(H,48,55,57)/t36-,37?/m0/s1.
What are the key properties of 5-[3-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[3-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 816.87 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 170836196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).