3-[7-[[4-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C31H30F2N4O4 — CID 121390075

IUPAC3-[7-[[4-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(c6cc(F)cc(F)c6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C31H30F2N4O4/c32-22-14-23(33)16-24(15-22)36-12-10-35(11-13-36)17-20-4-6-21(7-5-20)19-41-28-3-1-2-25-26(28)18-37(31(25)40)27-8-9-29(38)34-30(27)39/h1-7,14-16,27H,8-13,17-19H2,(H,34,38,39)
InChIKeyZHCGTLPGTPHIAJ-UHFFFAOYSA-N
MW560.60 g/mol
LogP3.63
Rot. Bonds7

About 3-[7-[[4-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[4-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 121390075) has the molecular formula C31H30F2N4O4 and a molecular weight of 560.60 g/mol. Its IUPAC name is 3-[7-[[4-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[4-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID121390075
Molecular FormulaC31H30F2N4O4
Molecular Weight560.60 g/mol
Exact Mass560.22
IUPAC Name3-[7-[[4-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(c6cc(F)cc(F)c6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C31H30F2N4O4/c32-22-14-23(33)16-24(15-22)36-12-10-35(11-13-36)17-20-4-6-21(7-5-20)19-41-28-3-1-2-25-26(28)18-37(31(25)40)27-8-9-29(38)34-30(27)39/h1-7,14-16,27H,8-13,17-19H2,(H,34,38,39)
InChIKeyZHCGTLPGTPHIAJ-UHFFFAOYSA-N
XLogP3.63
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.60
LogP ≤ 53.63
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-(3,5-difluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[4-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 121390075) is 3-[7-[[4-[[4-(3,5-difluorophenyl)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-(3,5-difluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[4-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(c6cc(F)cc(F)c6)CC5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[[4-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZHCGTLPGTPHIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N4O4/c32-22-14-23(33)16-24(15-22)36-12-10-35(11-13-36)17-20-4-6-21(7-5-20)19-41-28-3-1-2-25-26(28)18-37(31(25)40)27-8-9-29(38)34-30(27)39/h1-7,14-16,27H,8-13,17-19H2,(H,34,38,39).
What are the key properties of 3-[7-[[4-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[4-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 560.60 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[4-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 121390075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).