3-(8-fluoro-7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione

C17H21FN2O4 — CID 171847212

IUPAC3-(8-fluoro-7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione
SMILESCOC1=C2CCCCN(C3CCC(=O)NC3=O)C(=O)C2=CCC1F
InChIInChI=1S/C17H21FN2O4/c1-24-15-10-4-2-3-9-20(13-7-8-14(21)19-16(13)22)17(23)11(10)5-6-12(15)18/h5,12-13H,2-4,6-9H2,1H3,(H,19,21,22)
InChIKeyRWZNFNUNMGBCLD-UHFFFAOYSA-N
MW336.36 g/mol
LogP1.37
Rot. Bonds2

About 3-(8-fluoro-7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione

3-(8-fluoro-7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione (PubChem CID 171847212) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is 3-(8-fluoro-7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(8-fluoro-7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione
PubChem CID171847212
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Name3-(8-fluoro-7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione
SMILESCOC1=C2CCCCN(C3CCC(=O)NC3=O)C(=O)C2=CCC1F
InChIInChI=1S/C17H21FN2O4/c1-24-15-10-4-2-3-9-20(13-7-8-14(21)19-16(13)22)17(23)11(10)5-6-12(15)18/h5,12-13H,2-4,6-9H2,1H3,(H,19,21,22)
InChIKeyRWZNFNUNMGBCLD-UHFFFAOYSA-N
XLogP1.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
6-amino-N-(2,6-dioxopiperidin-3-yl)-4-fluoro-5-methoxy-N-methylcyclohexa-1,5-diene-1-carboxamide
CID 171846869
6-amino-N-(2,6-dioxopiperidin-3-yl)-3-fluoro-5-methoxy-N-methylcyclohexa-1,5-diene-1-carboxamide
CID 171846984
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
N-butyl-N-(2,6-dioxopiperidin-3-yl)-5-fluoro-4,6-dimethoxy-7-methylcyclohepta-1,3,6-triene-1-carboxamide
CID 175630866
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
(2E)-2-[(3E)-1-(2,6-dioxopiperidin-3-yl)-3-(2-fluoroethylidene)-2-oxoazocan-4-ylidene]-2-methoxy-N-(methylamino)acetonitrilium
CID 175630913
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

Frequently Asked Questions

What is the IUPAC name of 3-(8-fluoro-7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione?
The IUPAC name of 3-(8-fluoro-7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione (CID 171847212) is 3-(8-fluoro-7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(8-fluoro-7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(8-fluoro-7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione is COC1=C2CCCCN(C3CCC(=O)NC3=O)C(=O)C2=CCC1F.
What is the InChIKey of 3-(8-fluoro-7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione?
The InChIKey is RWZNFNUNMGBCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O4/c1-24-15-10-4-2-3-9-20(13-7-8-14(21)19-16(13)22)17(23)11(10)5-6-12(15)18/h5,12-13H,2-4,6-9H2,1H3,(H,19,21,22).
What are the key properties of 3-(8-fluoro-7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione?
3-(8-fluoro-7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione has a molecular weight of 336.36 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-fluoro-7-methoxy-1-oxo-3,4,5,6,8,9-hexahydro-2-benzazocin-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 171847212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).