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

C17H23FN2O4 — CID 171846825

IUPAC3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-methoxyethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione
SMILESCOC/C=C1/C(=O)N(C2CCC(=O)NC2=O)CCCC/C1=C(/C)F
InChIInChI=1S/C17H23FN2O4/c1-11(18)12-5-3-4-9-20(17(23)13(12)8-10-24-2)14-6-7-15(21)19-16(14)22/h8,14H,3-7,9-10H2,1-2H3,(H,19,21,22)/b12-11+,13-8+
InChIKeyPQDMQLANHFOTEI-FYXALXGLSA-N
MW338.38 g/mol
LogP1.62
Rot. Bonds3

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

3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-methoxyethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione (PubChem CID 171846825) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is 3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-methoxyethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-methoxyethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione
PubChem CID171846825
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Name3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-methoxyethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione
SMILESCOC/C=C1/C(=O)N(C2CCC(=O)NC2=O)CCCC/C1=C(/C)F
InChIInChI=1S/C17H23FN2O4/c1-11(18)12-5-3-4-9-20(17(23)13(12)8-10-24-2)14-6-7-15(21)19-16(14)22/h8,14H,3-7,9-10H2,1-2H3,(H,19,21,22)/b12-11+,13-8+
InChIKeyPQDMQLANHFOTEI-FYXALXGLSA-N
XLogP1.62
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluoroethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione
CID 171847130
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-(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
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
3-(9,10-Difluoro-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione
CID 175631266
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
N-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-methoxycyclohexa-1,5-diene-1-carboxamide;ethane;methanamine;tungsten
CID 171846990
3-(7-Methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione
CID 171847104
N-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methoxycyclohexa-1,5-diene-1-carboxamide;ethane;methanamine;tungsten
CID 171847112
3-(9,11-Dimethoxy-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione
CID 175631310

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-methoxyethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-methoxyethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione (CID 171846825) is 3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-methoxyethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-methoxyethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-methoxyethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione is COC/C=C1/C(=O)N(C2CCC(=O)NC2=O)CCCC/C1=C(/C)F.
What is the InChIKey of 3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-methoxyethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione?
The InChIKey is PQDMQLANHFOTEI-FYXALXGLSA-N. The full InChI is InChI=1S/C17H23FN2O4/c1-11(18)12-5-3-4-9-20(17(23)13(12)8-10-24-2)14-6-7-15(21)19-16(14)22/h8,14H,3-7,9-10H2,1-2H3,(H,19,21,22)/b12-11+,13-8+.
What are the key properties of 3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-methoxyethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione?
3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-methoxyethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione has a molecular weight of 338.38 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,4E)-4-(1-fluoroethylidene)-3-(2-methoxyethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 171846825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).