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

C21H20FN3O4 — CID 140817756

IUPAC(3R)-3-deuterio-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[2H][C@@]1(N2Cc3c(NCc4ccc(OC)cc4F)cccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C21H20FN3O4/c1-29-13-6-5-12(16(22)9-13)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)/t18-/m1/s1/i18D
InChIKeyLPKIPESOYZAYFO-UDEWCTGKSA-N
MW398.41 g/mol
LogP2.21
Rot. Bonds5

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

(3R)-3-deuterio-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 140817756) has the molecular formula C21H20FN3O4 and a molecular weight of 398.41 g/mol. Its IUPAC name is (3R)-3-deuterio-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3R)-3-deuterio-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID140817756
Molecular FormulaC21H20FN3O4
Molecular Weight398.41 g/mol
Exact Mass398.15
IUPAC Name(3R)-3-deuterio-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[2H][C@@]1(N2Cc3c(NCc4ccc(OC)cc4F)cccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C21H20FN3O4/c1-29-13-6-5-12(16(22)9-13)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)/t18-/m1/s1/i18D
InChIKeyLPKIPESOYZAYFO-UDEWCTGKSA-N
XLogP2.21
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-deuterio-3-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817659
3-deuterio-3-[7-[(3,5-dimethoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817986
(3S)-3-deuterio-3-[5-fluoro-7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817384
(3S)-3-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314609
3-deuterio-3-[7-[(3-fluoro-4-methylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817766
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-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
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
(3S)-3-deuterio-3-[7-[(3,4-dimethylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817361
3-[7-[(4-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314389

Frequently Asked Questions

What is the IUPAC name of (3R)-3-deuterio-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3R)-3-deuterio-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 140817756) is (3R)-3-deuterio-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3R)-3-deuterio-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3R)-3-deuterio-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [2H][C@@]1(N2Cc3c(NCc4ccc(OC)cc4F)cccc3C2=O)CCC(=O)NC1=O.
What is the InChIKey of (3R)-3-deuterio-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LPKIPESOYZAYFO-UDEWCTGKSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-29-13-6-5-12(16(22)9-13)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)/t18-/m1/s1/i18D.
What are the key properties of (3R)-3-deuterio-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3R)-3-deuterio-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 398.41 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-deuterio-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 140817756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).