3-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C31H30F2N4O6S — CID 67333777

IUPAC3-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(S(=O)(=O)c6ccc(F)c(F)c6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C31H30F2N4O6S/c32-25-9-8-22(16-26(25)33)44(41,42)36-14-12-35(13-15-36)17-20-4-6-21(7-5-20)19-43-28-3-1-2-23-24(28)18-37(31(23)40)27-10-11-29(38)34-30(27)39/h1-9,16,27H,10-15,17-19H2,(H,34,38,39)
InChIKeyUGELCMDSSATXBJ-UHFFFAOYSA-N
MW624.67 g/mol
LogP2.81
Rot. Bonds8

About 3-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 67333777) has the molecular formula C31H30F2N4O6S and a molecular weight of 624.67 g/mol. Its IUPAC name is 3-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID67333777
Molecular FormulaC31H30F2N4O6S
Molecular Weight624.67 g/mol
Exact Mass624.19
IUPAC Name3-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(S(=O)(=O)c6ccc(F)c(F)c6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C31H30F2N4O6S/c32-25-9-8-22(16-26(25)33)44(41,42)36-14-12-35(13-15-36)17-20-4-6-21(7-5-20)19-43-28-3-1-2-23-24(28)18-37(31(23)40)27-10-11-29(38)34-30(27)39/h1-9,16,27H,10-15,17-19H2,(H,34,38,39)
InChIKeyUGELCMDSSATXBJ-UHFFFAOYSA-N
XLogP2.81
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.67
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Iberdomide
CID 67335295
3-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353229
3-[7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353320
3-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353322
3-[7-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353412
3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353508
3-[7-[[4-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 58389169
3-[3-oxo-7-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67332604
3-[7-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334108
3-[3-oxo-7-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334867
(3R)-3-[7-[[4-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156010432
3-[7-[[4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156011193

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 67333777) is 3-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(S(=O)(=O)c6ccc(F)c(F)c6)CC5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is UGELCMDSSATXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N4O6S/c32-25-9-8-22(16-26(25)33)44(41,42)36-14-12-35(13-15-36)17-20-4-6-21(7-5-20)19-43-28-3-1-2-23-24(28)18-37(31(23)40)27-10-11-29(38)34-30(27)39/h1-9,16,27H,10-15,17-19H2,(H,34,38,39).
What are the key properties of 3-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 624.67 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 67333777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).