(3S)-3-deuterio-3-[5-fluoro-7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H19F2N3O4 — CID 140817384

IUPAC(3S)-3-deuterio-3-[5-fluoro-7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[2H][C@]1(N2Cc3c(NCc4cc(OC)ccc4F)cc(F)cc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C21H19F2N3O4/c1-30-13-2-3-16(23)11(6-13)9-24-17-8-12(22)7-14-15(17)10-26(21(14)29)18-4-5-19(27)25-20(18)28/h2-3,6-8,18,24H,4-5,9-10H2,1H3,(H,25,27,28)/t18-/m0/s1/i18D
InChIKeyKAAFLJMYTGYRMW-DGQQIMSPSA-N
MW416.40 g/mol
LogP2.35
Rot. Bonds5

About (3S)-3-deuterio-3-[5-fluoro-7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-deuterio-3-[5-fluoro-7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 140817384) has the molecular formula C21H19F2N3O4 and a molecular weight of 416.40 g/mol. Its IUPAC name is (3S)-3-deuterio-3-[5-fluoro-7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-deuterio-3-[5-fluoro-7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID140817384
Molecular FormulaC21H19F2N3O4
Molecular Weight416.40 g/mol
Exact Mass416.14
IUPAC Name(3S)-3-deuterio-3-[5-fluoro-7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[2H][C@]1(N2Cc3c(NCc4cc(OC)ccc4F)cc(F)cc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C21H19F2N3O4/c1-30-13-2-3-16(23)11(6-13)9-24-17-8-12(22)7-14-15(17)10-26(21(14)29)18-4-5-19(27)25-20(18)28/h2-3,6-8,18,24H,4-5,9-10H2,1H3,(H,25,27,28)/t18-/m0/s1/i18D
InChIKeyKAAFLJMYTGYRMW-DGQQIMSPSA-N
XLogP2.35
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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
(3S)-3-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314609
3-deuterio-3-[7-[(3,5-dimethoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817986
(3R)-3-deuterio-3-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-deuterio-3-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-deuterio-3-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3R)-3-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[(2-fluoro-5-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 159077749
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
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-[(3-fluoro-4-methylphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817766
[3-[[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenyl] N,N-dimethylcarbamate
CID 121314573
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-deuterio-3-[5-fluoro-7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-deuterio-3-[5-fluoro-7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 140817384) is (3S)-3-deuterio-3-[5-fluoro-7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-deuterio-3-[5-fluoro-7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-deuterio-3-[5-fluoro-7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [2H][C@]1(N2Cc3c(NCc4cc(OC)ccc4F)cc(F)cc3C2=O)CCC(=O)NC1=O.
What is the InChIKey of (3S)-3-deuterio-3-[5-fluoro-7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is KAAFLJMYTGYRMW-DGQQIMSPSA-N. The full InChI is InChI=1S/C21H19F2N3O4/c1-30-13-2-3-16(23)11(6-13)9-24-17-8-12(22)7-14-15(17)10-26(21(14)29)18-4-5-19(27)25-20(18)28/h2-3,6-8,18,24H,4-5,9-10H2,1H3,(H,25,27,28)/t18-/m0/s1/i18D.
What are the key properties of (3S)-3-deuterio-3-[5-fluoro-7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-deuterio-3-[5-fluoro-7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 416.40 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-deuterio-3-[5-fluoro-7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 140817384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).