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

C26H28FN5O4 — CID 169310720

IUPAC3-[7-[4-[2-(dimethylamino)benzoyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCN(C)c1ccccc1C(=O)N1CCN(c2cc(F)cc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C26H28FN5O4/c1-29(2)20-6-4-3-5-17(20)25(35)31-11-9-30(10-12-31)22-14-16(27)13-18-19(22)15-32(26(18)36)21-7-8-23(33)28-24(21)34/h3-6,13-14,21H,7-12,15H2,1-2H3,(H,28,33,34)
InChIKeyGJQZCHNNQXMRBJ-UHFFFAOYSA-N
MW493.54 g/mol
LogP1.62
Rot. Bonds4

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

3-[7-[4-[2-(dimethylamino)benzoyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169310720) has the molecular formula C26H28FN5O4 and a molecular weight of 493.54 g/mol. Its IUPAC name is 3-[7-[4-[2-(dimethylamino)benzoyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[4-[2-(dimethylamino)benzoyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169310720
Molecular FormulaC26H28FN5O4
Molecular Weight493.54 g/mol
Exact Mass493.21
IUPAC Name3-[7-[4-[2-(dimethylamino)benzoyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCN(C)c1ccccc1C(=O)N1CCN(c2cc(F)cc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C26H28FN5O4/c1-29(2)20-6-4-3-5-17(20)25(35)31-11-9-30(10-12-31)22-14-16(27)13-18-19(22)15-32(26(18)36)21-7-8-23(33)28-24(21)34/h3-6,13-14,21H,7-12,15H2,1-2H3,(H,28,33,34)
InChIKeyGJQZCHNNQXMRBJ-UHFFFAOYSA-N
XLogP1.62
TPSA93.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-fluoro-3-oxo-7-[4-(pyridine-4-carbonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311120
3-[5-fluoro-7-[4-(1-methylindole-5-carbonyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310294
3-[5-fluoro-7-(4-methylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162766845
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-3-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311366
3-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841543
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-3-oxo-7-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309599
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-(2-methoxyphenyl)propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309791
3-[5-fluoro-3-oxo-7-[1-(quinoxaline-5-carbonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310036
3-(5-fluoro-7-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167273533

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-[2-(dimethylamino)benzoyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[4-[2-(dimethylamino)benzoyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169310720) is 3-[7-[4-[2-(dimethylamino)benzoyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[4-[2-(dimethylamino)benzoyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[4-[2-(dimethylamino)benzoyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN(C)c1ccccc1C(=O)N1CCN(c2cc(F)cc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 3-[7-[4-[2-(dimethylamino)benzoyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is GJQZCHNNQXMRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4/c1-29(2)20-6-4-3-5-17(20)25(35)31-11-9-30(10-12-31)22-14-16(27)13-18-19(22)15-32(26(18)36)21-7-8-23(33)28-24(21)34/h3-6,13-14,21H,7-12,15H2,1-2H3,(H,28,33,34).
What are the key properties of 3-[7-[4-[2-(dimethylamino)benzoyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[4-[2-(dimethylamino)benzoyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 493.54 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4-[2-(dimethylamino)benzoyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169310720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).