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

C32H33FN4O4 — CID 67335237

IUPAC3-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(Cc6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C32H33FN4O4/c33-25-10-8-23(9-11-25)19-36-16-14-35(15-17-36)18-22-4-6-24(7-5-22)21-41-29-3-1-2-26-27(29)20-37(32(26)40)28-12-13-30(38)34-31(28)39/h1-11,28H,12-21H2,(H,34,38,39)
InChIKeyGVVSCHFUUMARHG-UHFFFAOYSA-N
MW556.64 g/mol
LogP3.48
Rot. Bonds8

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

3-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 67335237) has the molecular formula C32H33FN4O4 and a molecular weight of 556.64 g/mol. Its IUPAC name is 3-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID67335237
Molecular FormulaC32H33FN4O4
Molecular Weight556.64 g/mol
Exact Mass556.25
IUPAC Name3-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(Cc6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C32H33FN4O4/c33-25-10-8-23(9-11-25)19-36-16-14-35(15-17-36)18-22-4-6-24(7-5-22)21-41-29-3-1-2-26-27(29)20-37(32(26)40)28-12-13-30(38)34-31(28)39/h1-11,28H,12-21H2,(H,34,38,39)
InChIKeyGVVSCHFUUMARHG-UHFFFAOYSA-N
XLogP3.48
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 67335237) is 3-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-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-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(Cc6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is GVVSCHFUUMARHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O4/c33-25-10-8-23(9-11-25)19-36-16-14-35(15-17-36)18-22-4-6-24(7-5-22)21-41-29-3-1-2-26-27(29)20-37(32(26)40)28-12-13-30(38)34-31(28)39/h1-11,28H,12-21H2,(H,34,38,39).
What are the key properties of 3-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 556.64 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 67335237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).