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

C21H19F2N3O4 — CID 121305788

IUPAC3-[5-fluoro-7-[(2-fluoro-3-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cccc(CNc2cc(F)cc3c2CN(C2CCC(=O)NC2=O)C3=O)c1F
InChIInChI=1S/C21H19F2N3O4/c1-30-17-4-2-3-11(19(17)23)9-24-15-8-12(22)7-13-14(15)10-26(21(13)29)16-5-6-18(27)25-20(16)28/h2-4,7-8,16,24H,5-6,9-10H2,1H3,(H,25,27,28)
InChIKeyKZLZHYIKZMTSOA-UHFFFAOYSA-N
MW415.40 g/mol
LogP2.35
Rot. Bonds5

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

3-[5-fluoro-7-[(2-fluoro-3-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 121305788) has the molecular formula C21H19F2N3O4 and a molecular weight of 415.40 g/mol. Its IUPAC name is 3-[5-fluoro-7-[(2-fluoro-3-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-fluoro-7-[(2-fluoro-3-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID121305788
Molecular FormulaC21H19F2N3O4
Molecular Weight415.40 g/mol
Exact Mass415.13
IUPAC Name3-[5-fluoro-7-[(2-fluoro-3-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cccc(CNc2cc(F)cc3c2CN(C2CCC(=O)NC2=O)C3=O)c1F
InChIInChI=1S/C21H19F2N3O4/c1-30-17-4-2-3-11(19(17)23)9-24-15-8-12(22)7-13-14(15)10-26(21(13)29)16-5-6-18(27)25-20(16)28/h2-4,7-8,16,24H,5-6,9-10H2,1H3,(H,25,27,28)
InChIKeyKZLZHYIKZMTSOA-UHFFFAOYSA-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 ≤ 500415.40
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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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-7-[(2-fluoro-3-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-fluoro-7-[(2-fluoro-3-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 121305788) is 3-[5-fluoro-7-[(2-fluoro-3-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-fluoro-7-[(2-fluoro-3-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-fluoro-7-[(2-fluoro-3-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cccc(CNc2cc(F)cc3c2CN(C2CCC(=O)NC2=O)C3=O)c1F.
What is the InChIKey of 3-[5-fluoro-7-[(2-fluoro-3-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is KZLZHYIKZMTSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O4/c1-30-17-4-2-3-11(19(17)23)9-24-15-8-12(22)7-13-14(15)10-26(21(13)29)16-5-6-18(27)25-20(16)28/h2-4,7-8,16,24H,5-6,9-10H2,1H3,(H,25,27,28).
What are the key properties of 3-[5-fluoro-7-[(2-fluoro-3-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-fluoro-7-[(2-fluoro-3-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 415.40 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 3-[5-fluoro-7-[(2-fluoro-3-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 121305788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).