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

C19H23FN2O5 — CID 175631311

IUPAC3-(13-fluoro-9,11-dimethoxy-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione
SMILESCOC1=CC(F)=C2C(=O)N(C3CCC(=O)NC3=O)CCCCC2=C(OC)C1
InChIInChI=1S/C19H23FN2O5/c1-26-11-9-13(20)17-12(15(10-11)27-2)5-3-4-8-22(19(17)25)14-6-7-16(23)21-18(14)24/h9,14H,3-8,10H2,1-2H3,(H,21,23,24)
InChIKeyKZZKOBXVFYZDMV-UHFFFAOYSA-N
MW378.40 g/mol
LogP1.86
Rot. Bonds3

About 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

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 (PubChem CID 175631311) has the molecular formula C19H23FN2O5 and a molecular weight of 378.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(13-fluoro-9,11-dimethoxy-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione
PubChem CID175631311
Molecular FormulaC19H23FN2O5
Molecular Weight378.40 g/mol
Exact Mass378.16
IUPAC Name3-(13-fluoro-9,11-dimethoxy-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione
SMILESCOC1=CC(F)=C2C(=O)N(C3CCC(=O)NC3=O)CCCCC2=C(OC)C1
InChIInChI=1S/C19H23FN2O5/c1-26-11-9-13(20)17-12(15(10-11)27-2)5-3-4-8-22(19(17)25)14-6-7-16(23)21-18(14)24/h9,14H,3-8,10H2,1-2H3,(H,21,23,24)
InChIKeyKZZKOBXVFYZDMV-UHFFFAOYSA-N
XLogP1.86
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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
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-(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
3-[10-Fluoro-9-methoxy-11-(methylamino)-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl]piperidine-2,6-dione
CID 175631402
3-(11-Amino-9,13-difluoro-2-oxo-3-azabicyclo[6.5.0]trideca-1(13),8,11-trien-3-yl)piperidine-2,6-dione
CID 175631543

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1=CC(F)=C2C(=O)N(C3CCC(=O)NC3=O)CCCCC2=C(OC)C1.
What is the InChIKey of 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?
The InChIKey is KZZKOBXVFYZDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O5/c1-26-11-9-13(20)17-12(15(10-11)27-2)5-3-4-8-22(19(17)25)14-6-7-16(23)21-18(14)24/h9,14H,3-8,10H2,1-2H3,(H,21,23,24).
What are the key properties of 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?
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 has a molecular weight of 378.40 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175631311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).