(2E)-2-[(3E)-1-(2,6-dioxopiperidin-3-yl)-3-(2-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-methoxy-N-(methylamino)acetonitrilium

C18H24FN4O4+ — CID 175630913

IUPAC(2E)-2-[(3E)-1-(2,6-dioxopiperidin-3-yl)-3-(2-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-methoxy-N-(methylamino)acetonitrilium
SMILESCN[N+]#C/C(OC)=C1/CCCCN(C2CCC(=O)NC2=O)C(=O)/C1=C/CF
InChIInChI=1S/C18H23FN4O4/c1-20-21-11-15(27-2)12-5-3-4-10-23(18(26)13(12)8-9-19)14-6-7-16(24)22-17(14)25/h8,14,20H,3-7,9-10H2,1-2H3/p+1/b13-8+,15-12+
InChIKeyGHYZQNSDNPOKDW-MKRNSSSCSA-O
MW379.41 g/mol
LogP1.07
Rot. Bonds3

About (2E)-2-[(3E)-1-(2,6-dioxopiperidin-3-yl)-3-(2-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-methoxy-N-(methylamino)acetonitrilium

(2E)-2-[(3E)-1-(2,6-dioxopiperidin-3-yl)-3-(2-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-methoxy-N-(methylamino)acetonitrilium (PubChem CID 175630913) has the molecular formula C18H24FN4O4+ and a molecular weight of 379.41 g/mol. Its IUPAC name is (2E)-2-[(3E)-1-(2,6-dioxopiperidin-3-yl)-3-(2-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-methoxy-N-(methylamino)acetonitrilium.

Molecular Properties

Compound Name(2E)-2-[(3E)-1-(2,6-dioxopiperidin-3-yl)-3-(2-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-methoxy-N-(methylamino)acetonitrilium
PubChem CID175630913
Molecular FormulaC18H24FN4O4+
Molecular Weight379.41 g/mol
Exact Mass379.18
IUPAC Name(2E)-2-[(3E)-1-(2,6-dioxopiperidin-3-yl)-3-(2-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-methoxy-N-(methylamino)acetonitrilium
SMILESCN[N+]#C/C(OC)=C1/CCCCN(C2CCC(=O)NC2=O)C(=O)/C1=C/CF
InChIInChI=1S/C18H23FN4O4/c1-20-21-11-15(27-2)12-5-3-4-10-23(18(26)13(12)8-9-19)14-6-7-16(24)22-17(14)25/h8,14,20H,3-7,9-10H2,1-2H3/p+1/b13-8+,15-12+
InChIKeyGHYZQNSDNPOKDW-MKRNSSSCSA-O
XLogP1.07
TPSA92.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione
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3-[(2E,3E)-3-ethylidene-4-methyl-2-propylidenepiperazin-1-yl]piperidine-2,6-dione
CID 177338862
3-[(3E)-3-(3-methylbut-2-enylidene)-4-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione
CID 144997340
3-(6-ethyl-3,4-dihydro-2H-quinolin-1-yl)piperidine-2,6-dione
CID 170614731
methyl 2-(2,6-dioxopiperidin-3-yl)-6-(hydroxymethyl)-1-oxo-3H-isoindole-5-carboxylate
CID 171588190
[(2E)-2-[(4E)-1-(2,6-dioxopiperidin-3-yl)-4-ethylidene-2-oxopyrrolidin-3-ylidene]ethylidene]tungsten
CID 171627444
3-(4-ethyl-2-oxopiperidin-1-yl)piperidine-2,6-dione
CID 163963632
3-[6-[[4-(methylamino)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734657
3-(5-ethenyl-4-ethyl-2,3-dihydropyrrol-1-yl)piperidine-2,6-dione
CID 176988089
2-(2,6-dioxopiperidin-3-yl)-4-(methylamino)-1-oxo-3H-isoindole-5-carbonitrile
CID 172602391
methyl 2-(2,6-dioxopiperidin-3-yl)-6-formyl-3-oxo-1H-isoindole-5-carboxylate
CID 164919984
5-[2-(aminomethyl)piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 171158232

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3E)-1-(2,6-dioxopiperidin-3-yl)-3-(2-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-methoxy-N-(methylamino)acetonitrilium?
The IUPAC name of (2E)-2-[(3E)-1-(2,6-dioxopiperidin-3-yl)-3-(2-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-methoxy-N-(methylamino)acetonitrilium (CID 175630913) is (2E)-2-[(3E)-1-(2,6-dioxopiperidin-3-yl)-3-(2-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-methoxy-N-(methylamino)acetonitrilium.
What is the SMILES notation for (2E)-2-[(3E)-1-(2,6-dioxopiperidin-3-yl)-3-(2-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-methoxy-N-(methylamino)acetonitrilium?
The canonical SMILES for (2E)-2-[(3E)-1-(2,6-dioxopiperidin-3-yl)-3-(2-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-methoxy-N-(methylamino)acetonitrilium is CN[N+]#C/C(OC)=C1/CCCCN(C2CCC(=O)NC2=O)C(=O)/C1=C/CF.
What is the InChIKey of (2E)-2-[(3E)-1-(2,6-dioxopiperidin-3-yl)-3-(2-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-methoxy-N-(methylamino)acetonitrilium?
The InChIKey is GHYZQNSDNPOKDW-MKRNSSSCSA-O. The full InChI is InChI=1S/C18H23FN4O4/c1-20-21-11-15(27-2)12-5-3-4-10-23(18(26)13(12)8-9-19)14-6-7-16(24)22-17(14)25/h8,14,20H,3-7,9-10H2,1-2H3/p+1/b13-8+,15-12+.
What are the key properties of (2E)-2-[(3E)-1-(2,6-dioxopiperidin-3-yl)-3-(2-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-methoxy-N-(methylamino)acetonitrilium?
(2E)-2-[(3E)-1-(2,6-dioxopiperidin-3-yl)-3-(2-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-methoxy-N-(methylamino)acetonitrilium has a molecular weight of 379.41 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3E)-1-(2,6-dioxopiperidin-3-yl)-3-(2-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-methoxy-N-(methylamino)acetonitrilium is sourced from PubChem (CID 175630913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).