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

C23H25FN6O3 — CID 169310506

IUPAC3-[6-[4-[(3-amino-4-pyridinyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNc1cnccc1CN1CCN(c2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3)CC1
InChIInChI=1S/C23H25FN6O3/c24-17-10-16-15(13-30(23(16)33)19-1-2-21(31)27-22(19)32)9-20(17)29-7-5-28(6-8-29)12-14-3-4-26-11-18(14)25/h3-4,9-11,19H,1-2,5-8,12-13,25H2,(H,27,31,32)
InChIKeyNANODMSIKAIGMB-UHFFFAOYSA-N
MW452.49 g/mol
LogP0.89
Rot. Bonds4

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

3-[6-[4-[(3-amino-4-pyridinyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169310506) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is 3-[6-[4-[(3-amino-4-pyridinyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[(3-amino-4-pyridinyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169310506
Molecular FormulaC23H25FN6O3
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC Name3-[6-[4-[(3-amino-4-pyridinyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNc1cnccc1CN1CCN(c2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3)CC1
InChIInChI=1S/C23H25FN6O3/c24-17-10-16-15(13-30(23(16)33)19-1-2-21(31)27-22(19)32)9-20(17)29-7-5-28(6-8-29)12-14-3-4-26-11-18(14)25/h3-4,9-11,19H,1-2,5-8,12-13,25H2,(H,27,31,32)
InChIKeyNANODMSIKAIGMB-UHFFFAOYSA-N
XLogP0.89
TPSA111.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-[5-fluoro-6-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310239
3-[6-[4-[(2-ethynylphenyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309728
3-[5-fluoro-3-oxo-6-[4-(quinoxalin-2-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309537
5-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]pyridine-3-carbonitrile
CID 169311306
3-[5-fluoro-3-oxo-6-[4-(pyrazolo[1,5-a]pyridin-7-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309553
3-[6-[4-(1-benzofuran-7-ylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310196
5-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]pyridine-2-carbonitrile
CID 169310387
3-[5-fluoro-6-[4-[(4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310350
3-[5-fluoro-6-[4-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310439
3-[5-fluoro-6-[4-[(6-fluoro-3,4-dihydro-2H-chromen-8-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310457
3-[6-[4-[(4-ethylsulfonylphenyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309506
3-[5-fluoro-6-[4-[(5-methylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310823

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[(3-amino-4-pyridinyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[(3-amino-4-pyridinyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169310506) is 3-[6-[4-[(3-amino-4-pyridinyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[(3-amino-4-pyridinyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[(3-amino-4-pyridinyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Nc1cnccc1CN1CCN(c2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3)CC1.
What is the InChIKey of 3-[6-[4-[(3-amino-4-pyridinyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is NANODMSIKAIGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O3/c24-17-10-16-15(13-30(23(16)33)19-1-2-21(31)27-22(19)32)9-20(17)29-7-5-28(6-8-29)12-14-3-4-26-11-18(14)25/h3-4,9-11,19H,1-2,5-8,12-13,25H2,(H,27,31,32).
What are the key properties of 3-[6-[4-[(3-amino-4-pyridinyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-[(3-amino-4-pyridinyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 452.49 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[(3-amino-4-pyridinyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169310506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).