3-[7-[2-[1-(3-fluorobenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H24FN3O4 — CID 166426293

IUPAC3-[7-[2-[1-(3-fluorobenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(C#CC4CCN(C(=O)c5cccc(F)c5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C27H24FN3O4/c28-20-5-1-4-19(15-20)26(34)30-13-11-17(12-14-30)7-8-18-3-2-6-21-22(18)16-31(27(21)35)23-9-10-24(32)29-25(23)33/h1-6,15,17,23H,9-14,16H2,(H,29,32,33)
InChIKeyPGLFGZZFWXMFDJ-UHFFFAOYSA-N
MW473.50 g/mol
LogP2.49
Rot. Bonds2

About 3-[7-[2-[1-(3-fluorobenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[2-[1-(3-fluorobenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166426293) has the molecular formula C27H24FN3O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is 3-[7-[2-[1-(3-fluorobenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[2-[1-(3-fluorobenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166426293
Molecular FormulaC27H24FN3O4
Molecular Weight473.50 g/mol
Exact Mass473.18
IUPAC Name3-[7-[2-[1-(3-fluorobenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(C#CC4CCN(C(=O)c5cccc(F)c5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C27H24FN3O4/c28-20-5-1-4-19(15-20)26(34)30-13-11-17(12-14-30)7-8-18-3-2-6-21-22(18)16-31(27(21)35)23-9-10-24(32)29-25(23)33/h1-6,15,17,23H,9-14,16H2,(H,29,32,33)
InChIKeyPGLFGZZFWXMFDJ-UHFFFAOYSA-N
XLogP2.49
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carbonyl]phenyl]benzonitrile
CID 166419018
3-[7-[2-[1-(4-amino-3-methoxybenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172732200
4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-N-methylpiperidine-1-sulfonamide
CID 167833547
N-[(1-cyanocyclopropyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide
CID 166426395
N-[3-(dimethylamino)propyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide
CID 166426372
4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-N-(4-methyl-2-pyridinyl)piperidine-1-carboxamide
CID 167990796
3-[7-[2-[1-[2-(6-methyl-3-pyridinyl)acetyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166426326
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoic acid
CID 167273690
3-[7-[2-[1-(3-methyl-4-pyridinyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166426354
3-[7-[2-[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166426379
3-[7-[2-[1-(3-aminoquinoxalin-2-yl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166426338
3-[7-(3-aminoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 155292346

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[1-(3-fluorobenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[2-[1-(3-fluorobenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166426293) is 3-[7-[2-[1-(3-fluorobenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[2-[1-(3-fluorobenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[2-[1-(3-fluorobenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(C#CC4CCN(C(=O)c5cccc(F)c5)CC4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[2-[1-(3-fluorobenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is PGLFGZZFWXMFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4/c28-20-5-1-4-19(15-20)26(34)30-13-11-17(12-14-30)7-8-18-3-2-6-21-22(18)16-31(27(21)35)23-9-10-24(32)29-25(23)33/h1-6,15,17,23H,9-14,16H2,(H,29,32,33).
What are the key properties of 3-[7-[2-[1-(3-fluorobenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[2-[1-(3-fluorobenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 473.50 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2-[1-(3-fluorobenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166426293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).