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

C32H32FN3O4 — CID 67334070

IUPAC3-[7-[[4-[[4-(3-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6cccc(F)c6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C32H32FN3O4/c33-25-4-1-3-24(17-25)23-13-15-35(16-14-23)18-21-7-9-22(10-8-21)20-40-29-6-2-5-26-27(29)19-36(32(26)39)28-11-12-30(37)34-31(28)38/h1-10,17,23,28H,11-16,18-20H2,(H,34,37,38)
InChIKeyZTTCDZINJDCVPV-UHFFFAOYSA-N
MW541.62 g/mol
LogP4.55
Rot. Bonds7

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

3-[7-[[4-[[4-(3-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 67334070) has the molecular formula C32H32FN3O4 and a molecular weight of 541.62 g/mol. Its IUPAC name is 3-[7-[[4-[[4-(3-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[4-[[4-(3-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID67334070
Molecular FormulaC32H32FN3O4
Molecular Weight541.62 g/mol
Exact Mass541.24
IUPAC Name3-[7-[[4-[[4-(3-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6cccc(F)c6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C32H32FN3O4/c33-25-4-1-3-24(17-25)23-13-15-35(16-14-23)18-21-7-9-22(10-8-21)20-40-29-6-2-5-26-27(29)19-36(32(26)39)28-11-12-30(37)34-31(28)38/h1-10,17,23,28H,11-16,18-20H2,(H,34,37,38)
InChIKeyZTTCDZINJDCVPV-UHFFFAOYSA-N
XLogP4.55
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.62
LogP ≤ 54.55
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-(3-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[4-[[4-(3-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 67334070) is 3-[7-[[4-[[4-(3-fluorophenyl)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-(3-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[4-[[4-(3-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6cccc(F)c6)CC5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[[4-[[4-(3-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZTTCDZINJDCVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O4/c33-25-4-1-3-24(17-25)23-13-15-35(16-14-23)18-21-7-9-22(10-8-21)20-40-29-6-2-5-26-27(29)19-36(32(26)39)28-11-12-30(37)34-31(28)38/h1-10,17,23,28H,11-16,18-20H2,(H,34,37,38).
What are the key properties of 3-[7-[[4-[[4-(3-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[4-[[4-(3-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 541.62 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[4-[[4-(3-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 67334070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).