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

C21H20FN3O5 — CID 166797671

IUPAC(3S)-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione
SMILESCOc1ccc(CNc2cccc3c2CN([C@]2(O)CCC(=O)NC2=O)C3=O)c(F)c1
InChIInChI=1S/C21H20FN3O5/c1-30-13-6-5-12(16(22)9-13)10-23-17-4-2-3-14-15(17)11-25(19(14)27)21(29)8-7-18(26)24-20(21)28/h2-6,9,23,29H,7-8,10-11H2,1H3,(H,24,26,28)/t21-/m0/s1
InChIKeyLCQKTYMYOXHAPD-NRFANRHFSA-N
MW413.41 g/mol
LogP1.53
Rot. Bonds5

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

(3S)-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione (PubChem CID 166797671) has the molecular formula C21H20FN3O5 and a molecular weight of 413.41 g/mol. Its IUPAC name is (3S)-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione
PubChem CID166797671
Molecular FormulaC21H20FN3O5
Molecular Weight413.41 g/mol
Exact Mass413.14
IUPAC Name(3S)-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione
SMILESCOc1ccc(CNc2cccc3c2CN([C@]2(O)CCC(=O)NC2=O)C3=O)c(F)c1
InChIInChI=1S/C21H20FN3O5/c1-30-13-6-5-12(16(22)9-13)10-23-17-4-2-3-14-15(17)11-25(19(14)27)21(29)8-7-18(26)24-20(21)28/h2-6,9,23,29H,7-8,10-11H2,1H3,(H,24,26,28)/t21-/m0/s1
InChIKeyLCQKTYMYOXHAPD-NRFANRHFSA-N
XLogP1.53
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione
CID 145070666
3-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione;ethane
CID 142374556
2-fluoro-3-[[[2-(3-hydroxy-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]benzonitrile
CID 130389158
(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-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817659
2-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-2-hydroxy-N-methyl-5-oxopentanamide
CID 145070633
(4S)-5-amino-4-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-4-hydroxy-5-oxopentanoic acid
CID 145070624
3-[7-[(4-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314389
[3-[[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenyl] N,N-dimethylcarbamate
CID 121314573
3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione
CID 145070351
3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione
CID 145071039

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione?
The IUPAC name of (3S)-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione (CID 166797671) is (3S)-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione?
The canonical SMILES for (3S)-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione is COc1ccc(CNc2cccc3c2CN([C@]2(O)CCC(=O)NC2=O)C3=O)c(F)c1.
What is the InChIKey of (3S)-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione?
The InChIKey is LCQKTYMYOXHAPD-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20FN3O5/c1-30-13-6-5-12(16(22)9-13)10-23-17-4-2-3-14-15(17)11-25(19(14)27)21(29)8-7-18(26)24-20(21)28/h2-6,9,23,29H,7-8,10-11H2,1H3,(H,24,26,28)/t21-/m0/s1.
What are the key properties of (3S)-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione?
(3S)-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione has a molecular weight of 413.41 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[7-[(2-fluoro-4-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione is sourced from PubChem (CID 166797671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).