[3-[[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenyl] N,N-dimethylcarbamate

C23H23FN4O5 — CID 121314573

IUPAC[3-[[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc(F)c(CNc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C23H23FN4O5/c1-27(2)23(32)33-14-6-7-17(24)13(10-14)11-25-18-5-3-4-15-16(18)12-28(22(15)31)19-8-9-20(29)26-21(19)30/h3-7,10,19,25H,8-9,11-12H2,1-2H3,(H,26,29,30)/t19-/m1/s1
InChIKeyAANJSSHWVAVGME-LJQANCHMSA-N
MW454.46 g/mol
LogP2.26
Rot. Bonds5

About [3-[[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenyl] N,N-dimethylcarbamate

[3-[[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenyl] N,N-dimethylcarbamate (PubChem CID 121314573) has the molecular formula C23H23FN4O5 and a molecular weight of 454.46 g/mol. Its IUPAC name is [3-[[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-[[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenyl] N,N-dimethylcarbamate
PubChem CID121314573
Molecular FormulaC23H23FN4O5
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Name[3-[[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc(F)c(CNc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C23H23FN4O5/c1-27(2)23(32)33-14-6-7-17(24)13(10-14)11-25-18-5-3-4-15-16(18)12-28(22(15)31)19-8-9-20(29)26-21(19)30/h3-7,10,19,25H,8-9,11-12H2,1-2H3,(H,26,29,30)/t19-/m1/s1
InChIKeyAANJSSHWVAVGME-LJQANCHMSA-N
XLogP2.26
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenyl] N,N-dimethylcarbamate with MolForge

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Related Compounds

(3S)-3-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314609
[4-fluoro-3-[[[2-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate
CID 130389137
3-deuterio-3-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817659
(3S)-3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314548
3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314402
3-[7-[(4-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314389
3-[7-[[2-fluoro-3-(methylamino)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314565
3-[7-[[5-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 145070292
2-[3-[[[2-[(3R)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenoxy]ethyl pyrrolidine-1-carboxylate
CID 140817422
(3R)-3-deuterio-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817756
(3S)-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817618
(3R)-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817643

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenyl] N,N-dimethylcarbamate?
The IUPAC name of [3-[[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenyl] N,N-dimethylcarbamate (CID 121314573) is [3-[[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-[[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenyl] N,N-dimethylcarbamate?
The canonical SMILES for [3-[[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenyl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1ccc(F)c(CNc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)c1.
What is the InChIKey of [3-[[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenyl] N,N-dimethylcarbamate?
The InChIKey is AANJSSHWVAVGME-LJQANCHMSA-N. The full InChI is InChI=1S/C23H23FN4O5/c1-27(2)23(32)33-14-6-7-17(24)13(10-14)11-25-18-5-3-4-15-16(18)12-28(22(15)31)19-8-9-20(29)26-21(19)30/h3-7,10,19,25H,8-9,11-12H2,1-2H3,(H,26,29,30)/t19-/m1/s1.
What are the key properties of [3-[[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenyl] N,N-dimethylcarbamate?
[3-[[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenyl] N,N-dimethylcarbamate has a molecular weight of 454.46 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 121314573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).