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

C26H26FN5O4 — CID 169309837

IUPAC3-[5-fluoro-3-oxo-7-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(cc(F)cc3N3CCN(Cc4ccc5c(c4)C(=O)NC5)CC3)C2=O)C(=O)N1
InChIInChI=1S/C26H26FN5O4/c27-17-10-19-20(14-32(26(19)36)21-3-4-23(33)29-25(21)35)22(11-17)31-7-5-30(6-8-31)13-15-1-2-16-12-28-24(34)18(16)9-15/h1-2,9-11,21H,3-8,12-14H2,(H,28,34)(H,29,33,35)
InChIKeySXBIPDYOOZVINP-UHFFFAOYSA-N
MW491.52 g/mol
LogP1.15
Rot. Bonds4

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

3-[5-fluoro-3-oxo-7-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169309837) has the molecular formula C26H26FN5O4 and a molecular weight of 491.52 g/mol. Its IUPAC name is 3-[5-fluoro-3-oxo-7-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-fluoro-3-oxo-7-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169309837
Molecular FormulaC26H26FN5O4
Molecular Weight491.52 g/mol
Exact Mass491.20
IUPAC Name3-[5-fluoro-3-oxo-7-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(cc(F)cc3N3CCN(Cc4ccc5c(c4)C(=O)NC5)CC3)C2=O)C(=O)N1
InChIInChI=1S/C26H26FN5O4/c27-17-10-19-20(14-32(26(19)36)21-3-4-23(33)29-25(21)35)22(11-17)31-7-5-30(6-8-31)13-15-1-2-16-12-28-24(34)18(16)9-15/h1-2,9-11,21H,3-8,12-14H2,(H,28,34)(H,29,33,35)
InChIKeySXBIPDYOOZVINP-UHFFFAOYSA-N
XLogP1.15
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[5-fluoro-3-oxo-7-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[7-[4-[[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310633
3-[7-[4-[(3-chloro-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309682
3-[7-[4-(1-benzofuran-5-ylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310079
3-[5-fluoro-3-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311366
5-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]-2-hydroxybenzonitrile
CID 169310570
3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]benzamide
CID 169311524
3-[5-fluoro-7-(4-methylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162766845
3-[5-fluoro-7-[4-[(2-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309679
3-[5-fluoro-7-[4-[(4-fluoro-1-benzofuran-7-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310048
3-[7-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311669
3-[5-fluoro-7-[4-[(3-methoxy-4-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311563
3-[7-[4-(1-adamantylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310281

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-3-oxo-7-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-fluoro-3-oxo-7-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169309837) is 3-[5-fluoro-3-oxo-7-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-fluoro-3-oxo-7-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-fluoro-3-oxo-7-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(cc(F)cc3N3CCN(Cc4ccc5c(c4)C(=O)NC5)CC3)C2=O)C(=O)N1.
What is the InChIKey of 3-[5-fluoro-3-oxo-7-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is SXBIPDYOOZVINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4/c27-17-10-19-20(14-32(26(19)36)21-3-4-23(33)29-25(21)35)22(11-17)31-7-5-30(6-8-31)13-15-1-2-16-12-28-24(34)18(16)9-15/h1-2,9-11,21H,3-8,12-14H2,(H,28,34)(H,29,33,35).
What are the key properties of 3-[5-fluoro-3-oxo-7-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-fluoro-3-oxo-7-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 491.52 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-3-oxo-7-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169309837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).