3-(9,10-difluoro-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione

C16H18F2N2O3 — CID 175631266

IUPAC3-(9,10-difluoro-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2CCCCC3=CCC(F)C(F)=C3C2=O)C(=O)N1
InChIInChI=1S/C16H18F2N2O3/c17-10-5-4-9-3-1-2-8-20(16(23)13(9)14(10)18)11-6-7-12(21)19-15(11)22/h4,10-11H,1-3,5-8H2,(H,19,21,22)
InChIKeyXMRKUZIDPDRWIH-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.70
Rot. Bonds1

About 3-(9,10-difluoro-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione

3-(9,10-difluoro-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione (PubChem CID 175631266) has the molecular formula C16H18F2N2O3 and a molecular weight of 324.33 g/mol. Its IUPAC name is 3-(9,10-difluoro-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(9,10-difluoro-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione
PubChem CID175631266
Molecular FormulaC16H18F2N2O3
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name3-(9,10-difluoro-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2CCCCC3=CCC(F)C(F)=C3C2=O)C(=O)N1
InChIInChI=1S/C16H18F2N2O3/c17-10-5-4-9-3-1-2-8-20(16(23)13(9)14(10)18)11-6-7-12(21)19-15(11)22/h4,10-11H,1-3,5-8H2,(H,19,21,22)
InChIKeyXMRKUZIDPDRWIH-UHFFFAOYSA-N
XLogP1.70
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(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-[(3Z)-3-[(E)-1-fluoro-3-piperidin-2-ylbut-2-enylidene]-4-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione
CID 174263140
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
3-[(3Z,4E)-3-(1-fluoroethylidene)-4-(methoxymethylidene)-2-oxoazocan-1-yl]piperidine-2,6-dione
CID 175630958
(2E)-N-amino-2-[(3Z)-1-(2,6-dioxopiperidin-3-yl)-3-(1-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-fluoroacetonitrilium
CID 175630960
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
(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 3-(9,10-difluoro-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione?
The IUPAC name of 3-(9,10-difluoro-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione (CID 175631266) is 3-(9,10-difluoro-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(9,10-difluoro-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(9,10-difluoro-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione is O=C1CCC(N2CCCCC3=CCC(F)C(F)=C3C2=O)C(=O)N1.
What is the InChIKey of 3-(9,10-difluoro-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione?
The InChIKey is XMRKUZIDPDRWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O3/c17-10-5-4-9-3-1-2-8-20(16(23)13(9)14(10)18)11-6-7-12(21)19-15(11)22/h4,10-11H,1-3,5-8H2,(H,19,21,22).
What are the key properties of 3-(9,10-difluoro-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione?
3-(9,10-difluoro-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione has a molecular weight of 324.33 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,10-difluoro-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 175631266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).