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

C33H34FN3O4 — CID 67334796

IUPAC3-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(Cc6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C33H34FN3O4/c34-26-10-8-22(9-11-26)18-23-14-16-36(17-15-23)19-24-4-6-25(7-5-24)21-41-30-3-1-2-27-28(30)20-37(33(27)40)29-12-13-31(38)35-32(29)39/h1-11,23,29H,12-21H2,(H,35,38,39)
InChIKeySFLZGVDBJZVCPX-UHFFFAOYSA-N
MW555.65 g/mol
LogP4.62
Rot. Bonds8

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

3-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 67334796) has the molecular formula C33H34FN3O4 and a molecular weight of 555.65 g/mol. Its IUPAC name is 3-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperidin-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]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID67334796
Molecular FormulaC33H34FN3O4
Molecular Weight555.65 g/mol
Exact Mass555.25
IUPAC Name3-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(Cc6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C33H34FN3O4/c34-26-10-8-22(9-11-26)18-23-14-16-36(17-15-23)19-24-4-6-25(7-5-24)21-41-30-3-1-2-27-28(30)20-37(33(27)40)29-12-13-31(38)35-32(29)39/h1-11,23,29H,12-21H2,(H,35,38,39)
InChIKeySFLZGVDBJZVCPX-UHFFFAOYSA-N
XLogP4.62
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.65
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]piperidin-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]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 67334796) is 3-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperidin-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]piperidin-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]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(Cc6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is SFLZGVDBJZVCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O4/c34-26-10-8-22(9-11-26)18-23-14-16-36(17-15-23)19-24-4-6-25(7-5-24)21-41-30-3-1-2-27-28(30)20-37(33(27)40)29-12-13-31(38)35-32(29)39/h1-11,23,29H,12-21H2,(H,35,38,39).
What are the key properties of 3-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 555.65 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 67334796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).