3-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[[2-fluoro-4-(methylamino)phenyl]methylamino]methylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione

C22H25FN4O3 — CID 166797558

IUPAC3-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[[2-fluoro-4-(methylamino)phenyl]methylamino]methylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione
SMILESC/C=C\C=C1\C(=O)N(C2CCC(=O)NC2=O)C\C1=C/NCc1ccc(NC)cc1F
InChIInChI=1S/C22H25FN4O3/c1-3-4-5-17-15(12-25-11-14-6-7-16(24-2)10-18(14)23)13-27(22(17)30)19-8-9-20(28)26-21(19)29/h3-7,10,12,19,24-25H,8-9,11,13H2,1-2H3,(H,26,28,29)/b4-3-,15-12+,17-5+
InChIKeyGYPUAQOKMMMGMB-JHAFRKSLSA-N
MW412.47 g/mol
LogP1.99
Rot. Bonds6

About 3-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[[2-fluoro-4-(methylamino)phenyl]methylamino]methylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione

3-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[[2-fluoro-4-(methylamino)phenyl]methylamino]methylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione (PubChem CID 166797558) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is 3-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[[2-fluoro-4-(methylamino)phenyl]methylamino]methylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[[2-fluoro-4-(methylamino)phenyl]methylamino]methylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione
PubChem CID166797558
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name3-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[[2-fluoro-4-(methylamino)phenyl]methylamino]methylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione
SMILESC/C=C\C=C1\C(=O)N(C2CCC(=O)NC2=O)C\C1=C/NCc1ccc(NC)cc1F
InChIInChI=1S/C22H25FN4O3/c1-3-4-5-17-15(12-25-11-14-6-7-16(24-2)10-18(14)23)13-27(22(17)30)19-8-9-20(28)26-21(19)29/h3-7,10,12,19,24-25H,8-9,11,13H2,1-2H3,(H,26,28,29)/b4-3-,15-12+,17-5+
InChIKeyGYPUAQOKMMMGMB-JHAFRKSLSA-N
XLogP1.99
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(2E)-2-[(4E)-1-(2,6-dioxopiperidin-3-yl)-4-ethylidene-2-oxopyrrolidin-3-ylidene]ethylidene]tungsten
CID 171627444
(3R)-3-[7-[[2-fluoro-5-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314557
3-[6-[(hydroxyamino)methyl]-7-[[2-methoxy-4-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172602315
3-[7-[(4-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314389
(3R)-3-deuterio-3-[7-[[2-fluoro-5-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-deuterio-3-[7-[[2-fluoro-5-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-deuterio-3-[7-[[2-fluoro-5-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3R)-3-[7-[[2-fluoro-5-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[7-[[2-fluoro-5-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[2-fluoro-5-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 160712094
2-(2,6-dioxopiperidin-3-yl)-5-(methylamino)isoindole-1,3-dione;ethane
CID 166535785
3-(6-ethyl-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-methylpropane
CID 170639310
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(methylamino)isoindole-1,3-dione
CID 167088360
3-[7-[[2-fluoro-3-(methylamino)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314565
3-[6-(2-bromoethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167274132
3-[6-[(3-methoxynaphthalen-2-yl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166819511
(3S)-3-[7-[(2-fluoro-5-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314609

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[[2-fluoro-4-(methylamino)phenyl]methylamino]methylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[[2-fluoro-4-(methylamino)phenyl]methylamino]methylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione (CID 166797558) is 3-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[[2-fluoro-4-(methylamino)phenyl]methylamino]methylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[[2-fluoro-4-(methylamino)phenyl]methylamino]methylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[[2-fluoro-4-(methylamino)phenyl]methylamino]methylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione is C/C=C\C=C1\C(=O)N(C2CCC(=O)NC2=O)C\C1=C/NCc1ccc(NC)cc1F.
What is the InChIKey of 3-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[[2-fluoro-4-(methylamino)phenyl]methylamino]methylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione?
The InChIKey is GYPUAQOKMMMGMB-JHAFRKSLSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-3-4-5-17-15(12-25-11-14-6-7-16(24-2)10-18(14)23)13-27(22(17)30)19-8-9-20(28)26-21(19)29/h3-7,10,12,19,24-25H,8-9,11,13H2,1-2H3,(H,26,28,29)/b4-3-,15-12+,17-5+.
What are the key properties of 3-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[[2-fluoro-4-(methylamino)phenyl]methylamino]methylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione?
3-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[[2-fluoro-4-(methylamino)phenyl]methylamino]methylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione has a molecular weight of 412.47 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[[2-fluoro-4-(methylamino)phenyl]methylamino]methylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166797558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).