N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2-bromo-5-fluorobenzamide

C15H18BrFN2O — CID 112729017

IUPACN-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2-bromo-5-fluorobenzamide
SMILESO=C(NC1CCN2CCCC2C1)c1cc(F)ccc1Br
InChIInChI=1S/C15H18BrFN2O/c16-14-4-3-10(17)8-13(14)15(20)18-11-5-7-19-6-1-2-12(19)9-11/h3-4,8,11-12H,1-2,5-7,9H2,(H,18,20)
InChIKeyPBERPWFDSITAIU-UHFFFAOYSA-N
MW341.22 g/mol
LogP2.94
Rot. Bonds2

About N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2-bromo-5-fluorobenzamide

N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2-bromo-5-fluorobenzamide (PubChem CID 112729017) has the molecular formula C15H18BrFN2O and a molecular weight of 341.22 g/mol. Its IUPAC name is N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2-bromo-5-fluorobenzamide.

Molecular Properties

Compound NameN-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2-bromo-5-fluorobenzamide
PubChem CID112729017
Molecular FormulaC15H18BrFN2O
Molecular Weight341.22 g/mol
Exact Mass340.06
IUPAC NameN-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2-bromo-5-fluorobenzamide
SMILESO=C(NC1CCN2CCCC2C1)c1cc(F)ccc1Br
InChIInChI=1S/C15H18BrFN2O/c16-14-4-3-10(17)8-13(14)15(20)18-11-5-7-19-6-1-2-12(19)9-11/h3-4,8,11-12H,1-2,5-7,9H2,(H,18,20)
InChIKeyPBERPWFDSITAIU-UHFFFAOYSA-N
XLogP2.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluorobenzamide
CID 113223634
3-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2,5-difluorobenzamide
CID 107121293
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-bromobenzamide
CID 112728997
2-bromo-5-fluoro-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79687966
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-fluoro-2-hydrazinylpyridine-4-carboxamide
CID 105388522
2-bromo-N-(4-chlorocyclohexyl)-5-fluorobenzamide
CID 113271719
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2-iodobenzamide
CID 112728999
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-3-sulfanylbenzamide
CID 107033170
N-[(3S)-1-cycloheptylpyrrolidin-3-yl]-2,5-difluorobenzamide
CID 52860014
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2,6-dihydroxybenzamide
CID 103890321
N-(4-aminocyclohexyl)-2-bromo-5-fluorobenzamide;hydrochloride
CID 119478924
N-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-4-(4-bromophenoxy)-3-fluorobenzamide
CID 97314015

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2-bromo-5-fluorobenzamide?
The IUPAC name of N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2-bromo-5-fluorobenzamide (CID 112729017) is N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2-bromo-5-fluorobenzamide.
What is the SMILES notation for N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2-bromo-5-fluorobenzamide?
The canonical SMILES for N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2-bromo-5-fluorobenzamide is O=C(NC1CCN2CCCC2C1)c1cc(F)ccc1Br.
What is the InChIKey of N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2-bromo-5-fluorobenzamide?
The InChIKey is PBERPWFDSITAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2O/c16-14-4-3-10(17)8-13(14)15(20)18-11-5-7-19-6-1-2-12(19)9-11/h3-4,8,11-12H,1-2,5-7,9H2,(H,18,20).
What are the key properties of N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2-bromo-5-fluorobenzamide?
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2-bromo-5-fluorobenzamide has a molecular weight of 341.22 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2-bromo-5-fluorobenzamide is sourced from PubChem (CID 112729017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).