3-deuterio-3-[7-[(3-fluoro-4-methylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H20FN3O3 — CID 140817766

IUPAC3-deuterio-3-[7-[(3-fluoro-4-methylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[2H]C1(N2Cc3c(NCc4ccc(C)c(F)c4)cccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C21H20FN3O3/c1-12-5-6-13(9-16(12)22)10-23-17-4-2-3-14-15(17)11-25(21(14)28)18-7-8-19(26)24-20(18)27/h2-6,9,18,23H,7-8,10-11H2,1H3,(H,24,26,27)/i18D
InChIKeyGZDNAZFPMHQWBZ-VAAKKRCDSA-N
MW382.41 g/mol
LogP2.51
Rot. Bonds4

About 3-deuterio-3-[7-[(3-fluoro-4-methylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-deuterio-3-[7-[(3-fluoro-4-methylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 140817766) has the molecular formula C21H20FN3O3 and a molecular weight of 382.41 g/mol. Its IUPAC name is 3-deuterio-3-[7-[(3-fluoro-4-methylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-deuterio-3-[7-[(3-fluoro-4-methylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID140817766
Molecular FormulaC21H20FN3O3
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC Name3-deuterio-3-[7-[(3-fluoro-4-methylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[2H]C1(N2Cc3c(NCc4ccc(C)c(F)c4)cccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C21H20FN3O3/c1-12-5-6-13(9-16(12)22)10-23-17-4-2-3-14-15(17)11-25(21(14)28)18-7-8-19(26)24-20(18)27/h2-6,9,18,23H,7-8,10-11H2,1H3,(H,24,26,27)/i18D
InChIKeyGZDNAZFPMHQWBZ-VAAKKRCDSA-N
XLogP2.51
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-deuterio-3-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817361
3-deuterio-3-[7-[(3,5-dimethoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817986
3-deuterio-3-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817659
(3R)-3-deuterio-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817756
3-deuterio-3-[7-[[5-[dideuterio-(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817870
3-deuterio-3-[7-[[4-[(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140818026
(3R)-3-deuterio-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817786
(3S)-3-deuterio-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817979
3-[[[2-[(3S)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-fluorobenzenesulfonamide
CID 140817445
(3R)-3-deuterio-3-[3-oxo-7-[[2,3,5-trideuterio-6-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 153447353
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-[7-[[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 130389126

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-3-[7-[(3-fluoro-4-methylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-deuterio-3-[7-[(3-fluoro-4-methylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 140817766) is 3-deuterio-3-[7-[(3-fluoro-4-methylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-deuterio-3-[7-[(3-fluoro-4-methylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-deuterio-3-[7-[(3-fluoro-4-methylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [2H]C1(N2Cc3c(NCc4ccc(C)c(F)c4)cccc3C2=O)CCC(=O)NC1=O.
What is the InChIKey of 3-deuterio-3-[7-[(3-fluoro-4-methylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is GZDNAZFPMHQWBZ-VAAKKRCDSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-12-5-6-13(9-16(12)22)10-23-17-4-2-3-14-15(17)11-25(21(14)28)18-7-8-19(26)24-20(18)27/h2-6,9,18,23H,7-8,10-11H2,1H3,(H,24,26,27)/i18D.
What are the key properties of 3-deuterio-3-[7-[(3-fluoro-4-methylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-deuterio-3-[7-[(3-fluoro-4-methylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 382.41 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-3-[7-[(3-fluoro-4-methylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 140817766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).