N-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-4-(4-bromophenoxy)-3-fluorobenzamide

C21H22BrFN2O2 — CID 97314015

IUPACN-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-4-(4-bromophenoxy)-3-fluorobenzamide
SMILESO=C(N[C@@H]1CCN2CCC[C@@H]2C1)c1ccc(Oc2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C21H22BrFN2O2/c22-15-4-6-18(7-5-15)27-20-8-3-14(12-19(20)23)21(26)24-16-9-11-25-10-1-2-17(25)13-16/h3-8,12,16-17H,1-2,9-11,13H2,(H,24,26)/t16-,17-/m1/s1
InChIKeyHZHFQRYOWFJABM-IAGOWNOFSA-N
MW433.32 g/mol
LogP4.74
Rot. Bonds4

About N-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-4-(4-bromophenoxy)-3-fluorobenzamide

N-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-4-(4-bromophenoxy)-3-fluorobenzamide (PubChem CID 97314015) has the molecular formula C21H22BrFN2O2 and a molecular weight of 433.32 g/mol. Its IUPAC name is N-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-4-(4-bromophenoxy)-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-4-(4-bromophenoxy)-3-fluorobenzamide
PubChem CID97314015
Molecular FormulaC21H22BrFN2O2
Molecular Weight433.32 g/mol
Exact Mass432.08
IUPAC NameN-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-4-(4-bromophenoxy)-3-fluorobenzamide
SMILESO=C(N[C@@H]1CCN2CCC[C@@H]2C1)c1ccc(Oc2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C21H22BrFN2O2/c22-15-4-6-18(7-5-15)27-20-8-3-14(12-19(20)23)21(26)24-16-9-11-25-10-1-2-17(25)13-16/h3-8,12,16-17H,1-2,9-11,13H2,(H,24,26)/t16-,17-/m1/s1
InChIKeyHZHFQRYOWFJABM-IAGOWNOFSA-N
XLogP4.74
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.32
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluoro-3-sulfanylbenzamide
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N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluorobenzamide
CID 113223634
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromophenoxy)-3-fluorophenyl]methanone
CID 119631643
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2-bromo-5-fluorobenzamide
CID 112729017
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-(4-chlorophenoxy)-3-fluorobenzamide;hydrochloride
CID 119458494
4-(4-chlorophenoxy)-3-fluoro-N-piperidin-4-ylbenzamide;hydrochloride
CID 119389286
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-pyrazole-4-carboxamide
CID 113225212
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2,6-dichloropyridine-4-carboxamide
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4-(4-cyclohexylphenoxy)-3-fluoro-N-hydroxybenzamide
CID 146305948
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-5,6-dichloropyridine-3-carboxamide
CID 78968147
4-bromo-3-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-4-(4-bromophenoxy)-3-fluorobenzamide?
The IUPAC name of N-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-4-(4-bromophenoxy)-3-fluorobenzamide (CID 97314015) is N-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-4-(4-bromophenoxy)-3-fluorobenzamide.
What is the SMILES notation for N-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-4-(4-bromophenoxy)-3-fluorobenzamide?
The canonical SMILES for N-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-4-(4-bromophenoxy)-3-fluorobenzamide is O=C(N[C@@H]1CCN2CCC[C@@H]2C1)c1ccc(Oc2ccc(Br)cc2)c(F)c1.
What is the InChIKey of N-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-4-(4-bromophenoxy)-3-fluorobenzamide?
The InChIKey is HZHFQRYOWFJABM-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H22BrFN2O2/c22-15-4-6-18(7-5-15)27-20-8-3-14(12-19(20)23)21(26)24-16-9-11-25-10-1-2-17(25)13-16/h3-8,12,16-17H,1-2,9-11,13H2,(H,24,26)/t16-,17-/m1/s1.
What are the key properties of N-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-4-(4-bromophenoxy)-3-fluorobenzamide?
N-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-4-(4-bromophenoxy)-3-fluorobenzamide has a molecular weight of 433.32 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-4-(4-bromophenoxy)-3-fluorobenzamide is sourced from PubChem (CID 97314015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).