3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-fluoroethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione

C16H20F2N2O3 — CID 171847130

IUPAC3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-fluoroethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione
SMILESC/C(F)=C1/CCCCN(C2CCC(=O)NC2=O)C(=O)/C1=C/CF
InChIInChI=1S/C16H20F2N2O3/c1-10(18)11-4-2-3-9-20(16(23)12(11)7-8-17)13-5-6-14(21)19-15(13)22/h7,13H,2-6,8-9H2,1H3,(H,19,21,22)/b11-10+,12-7+
InChIKeyIUZPVFZQHYMBFP-MLKCCRLUSA-N
MW326.34 g/mol
LogP1.94
Rot. Bonds2

About 3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-fluoroethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione

3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-fluoroethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione (PubChem CID 171847130) has the molecular formula C16H20F2N2O3 and a molecular weight of 326.34 g/mol. Its IUPAC name is 3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-fluoroethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-fluoroethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione
PubChem CID171847130
Molecular FormulaC16H20F2N2O3
Molecular Weight326.34 g/mol
Exact Mass326.14
IUPAC Name3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-fluoroethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione
SMILESC/C(F)=C1/CCCCN(C2CCC(=O)NC2=O)C(=O)/C1=C/CF
InChIInChI=1S/C16H20F2N2O3/c1-10(18)11-4-2-3-9-20(16(23)12(11)7-8-17)13-5-6-14(21)19-15(13)22/h7,13H,2-6,8-9H2,1H3,(H,19,21,22)/b11-10+,12-7+
InChIKeyIUZPVFZQHYMBFP-MLKCCRLUSA-N
XLogP1.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-methoxyethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione
CID 171846825
3-(8-Fluoro-7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione
CID 171847212
3-(7,10-Difluoro-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione
CID 175630831
3-(9,13-Difluoro-11-methoxy-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione
CID 175630867
N-butyl-N-(2,6-dioxopiperidin-3-yl)-3,6-difluoro-7-methyl-4-(methylamino)cyclohepta-1,3,6-triene-1-carboxamide
CID 175630919
3-[(3Z,4E)-3-(1-fluoroethylidene)-4-(methoxymethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione
CID 175630958
3-(11-Amino-10-fluoro-9-methoxy-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione
CID 175630959
(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
3-[(4E)-4-(1-fluoropentylidene)-2-oxo-3-propan-2-ylidene-1-azoniabicyclo[5.1.0]octan-1-yl]piperidine-2,6-dione
CID 175631269
3-(13-Fluoro-9,11-dimethoxy-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione
CID 175631311
3-(9,12-Difluoro-11-methoxy-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione
CID 175631312

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-fluoroethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-fluoroethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione (CID 171847130) is 3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-fluoroethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-fluoroethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-fluoroethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione is C/C(F)=C1/CCCCN(C2CCC(=O)NC2=O)C(=O)/C1=C/CF.
What is the InChIKey of 3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-fluoroethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione?
The InChIKey is IUZPVFZQHYMBFP-MLKCCRLUSA-N. The full InChI is InChI=1S/C16H20F2N2O3/c1-10(18)11-4-2-3-9-20(16(23)12(11)7-8-17)13-5-6-14(21)19-15(13)22/h7,13H,2-6,8-9H2,1H3,(H,19,21,22)/b11-10+,12-7+.
What are the key properties of 3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-fluoroethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione?
3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-fluoroethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione has a molecular weight of 326.34 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-fluoroethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 171847130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).