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

C17H21F2N4O3+ — CID 175631448

IUPAC(2E)-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoro-N-(methylamino)acetonitrilium
SMILESCN[N+]#C/C(F)=C1/CCCCN(C2CCC(=O)NC2=O)C(=O)/C1=C(/C)F
InChIInChI=1S/C17H20F2N4O3/c1-10(18)15-11(12(19)9-21-20-2)5-3-4-8-23(17(15)26)13-6-7-14(24)22-16(13)25/h13,20H,3-8H2,1-2H3/p+1/b12-11+,15-10-
InChIKeyMGAVFLPPUVQQSM-KCSBFEQSSA-O
MW367.38 g/mol
LogP1.74
Rot. Bonds1

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

(2E)-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoro-N-(methylamino)acetonitrilium (PubChem CID 175631448) has the molecular formula C17H21F2N4O3+ and a molecular weight of 367.38 g/mol. Its IUPAC name is (2E)-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoro-N-(methylamino)acetonitrilium.

Molecular Properties

Compound Name(2E)-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoro-N-(methylamino)acetonitrilium
PubChem CID175631448
Molecular FormulaC17H21F2N4O3+
Molecular Weight367.38 g/mol
Exact Mass367.16
IUPAC Name(2E)-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoro-N-(methylamino)acetonitrilium
SMILESCN[N+]#C/C(F)=C1/CCCCN(C2CCC(=O)NC2=O)C(=O)/C1=C(/C)F
InChIInChI=1S/C17H20F2N4O3/c1-10(18)15-11(12(19)9-21-20-2)5-3-4-8-23(17(15)26)13-6-7-14(24)22-16(13)25/h13,20H,3-8H2,1-2H3/p+1/b12-11+,15-10-
InChIKeyMGAVFLPPUVQQSM-KCSBFEQSSA-O
XLogP1.74
TPSA82.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze (2E)-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoro-N-(methylamino)acetonitrilium with MolForge

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Related Compounds

3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-fluoroethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione
CID 171847130
3-(7,10-Difluoro-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione
CID 175630831
(2E)-2-[(3E)-1-(2,6-dioxopiperidin-3-yl)-3-(2-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-methoxy-N-(methylamino)acetonitrilium
CID 175630913
(2E)-N-amino-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoroacetonitrilium
CID 175630960
3-(9,10-Difluoro-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione
CID 175631266
(2E)-2-[(3E)-1-(2,6-dioxopiperidin-3-yl)-3-(2-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoro-N-(methylamino)acetonitrilium
CID 175631447

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoro-N-(methylamino)acetonitrilium?
The IUPAC name of (2E)-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoro-N-(methylamino)acetonitrilium (CID 175631448) is (2E)-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoro-N-(methylamino)acetonitrilium.
What is the SMILES notation for (2E)-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoro-N-(methylamino)acetonitrilium?
The canonical SMILES for (2E)-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoro-N-(methylamino)acetonitrilium is CN[N+]#C/C(F)=C1/CCCCN(C2CCC(=O)NC2=O)C(=O)/C1=C(/C)F.
What is the InChIKey of (2E)-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoro-N-(methylamino)acetonitrilium?
The InChIKey is MGAVFLPPUVQQSM-KCSBFEQSSA-O. The full InChI is InChI=1S/C17H20F2N4O3/c1-10(18)15-11(12(19)9-21-20-2)5-3-4-8-23(17(15)26)13-6-7-14(24)22-16(13)25/h13,20H,3-8H2,1-2H3/p+1/b12-11+,15-10-.
What are the key properties of (2E)-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoro-N-(methylamino)acetonitrilium?
(2E)-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoro-N-(methylamino)acetonitrilium has a molecular weight of 367.38 g/mol, XLogP of 1.74, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoro-N-(methylamino)acetonitrilium is sourced from PubChem (CID 175631448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).