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

C21H21FN4O3 — CID 121314565

IUPAC3-[7-[[2-fluoro-3-(methylamino)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCNc1cccc(CNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1F
InChIInChI=1S/C21H21FN4O3/c1-23-16-7-2-4-12(19(16)22)10-24-15-6-3-5-13-14(15)11-26(21(13)29)17-8-9-18(27)25-20(17)28/h2-7,17,23-24H,8-11H2,1H3,(H,25,27,28)
InChIKeyVXFBGLMDPBMCOC-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.24
Rot. Bonds5

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

3-[7-[[2-fluoro-3-(methylamino)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 121314565) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 3-[7-[[2-fluoro-3-(methylamino)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[2-fluoro-3-(methylamino)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID121314565
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name3-[7-[[2-fluoro-3-(methylamino)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCNc1cccc(CNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1F
InChIInChI=1S/C21H21FN4O3/c1-23-16-7-2-4-12(19(16)22)10-24-15-6-3-5-13-14(15)11-26(21(13)29)17-8-9-18(27)25-20(17)28/h2-7,17,23-24H,8-11H2,1H3,(H,25,27,28)
InChIKeyVXFBGLMDPBMCOC-UHFFFAOYSA-N
XLogP2.24
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817643
(3S)-3-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817618
(3S)-3-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314609
3-[7-[(4-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314389
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylacetamide
CID 171491512
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-(2-chloroethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 142407873
[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-[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
3-[3-oxo-7-(2-piperazin-1-ylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292529
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-[7-[(2-fluoro-3-isocyanophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817786

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[2-fluoro-3-(methylamino)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[2-fluoro-3-(methylamino)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 121314565) is 3-[7-[[2-fluoro-3-(methylamino)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[2-fluoro-3-(methylamino)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[2-fluoro-3-(methylamino)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CNc1cccc(CNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1F.
What is the InChIKey of 3-[7-[[2-fluoro-3-(methylamino)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VXFBGLMDPBMCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-23-16-7-2-4-12(19(16)22)10-24-15-6-3-5-13-14(15)11-26(21(13)29)17-8-9-18(27)25-20(17)28/h2-7,17,23-24H,8-11H2,1H3,(H,25,27,28).
What are the key properties of 3-[7-[[2-fluoro-3-(methylamino)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[2-fluoro-3-(methylamino)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 396.42 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[2-fluoro-3-(methylamino)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 121314565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).