5-bromo-N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide

C24H28BrFN2O3 — CID 23277249

IUPAC5-bromo-N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide
SMILESCOc1cc(Br)cc(C(=O)NC2CC3CCCC(C2)N3Cc2ccc(F)cc2)c1OC
InChIInChI=1S/C24H28BrFN2O3/c1-30-22-11-16(25)10-21(23(22)31-2)24(29)27-18-12-19-4-3-5-20(13-18)28(19)14-15-6-8-17(26)9-7-15/h6-11,18-20H,3-5,12-14H2,1-2H3,(H,27,29)
InChIKeyLPJUXGCWOZCVCP-UHFFFAOYSA-N
MW491.40 g/mol
LogP4.92
Rot. Bonds6

About 5-bromo-N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide

5-bromo-N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide (PubChem CID 23277249) has the molecular formula C24H28BrFN2O3 and a molecular weight of 491.40 g/mol. Its IUPAC name is 5-bromo-N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide
PubChem CID23277249
Molecular FormulaC24H28BrFN2O3
Molecular Weight491.40 g/mol
Exact Mass490.13
IUPAC Name5-bromo-N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide
SMILESCOc1cc(Br)cc(C(=O)NC2CC3CCCC(C2)N3Cc2ccc(F)cc2)c1OC
InChIInChI=1S/C24H28BrFN2O3/c1-30-22-11-16(25)10-21(23(22)31-2)24(29)27-18-12-19-4-3-5-20(13-18)28(19)14-15-6-8-17(26)9-7-15/h6-11,18-20H,3-5,12-14H2,1-2H3,(H,27,29)
InChIKeyLPJUXGCWOZCVCP-UHFFFAOYSA-N
XLogP4.92
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.40
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-bromo-N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide with MolForge

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Related Compounds

Flb 457
CID 9907436
5-Bromo-N-((1-ethyl-2-pyrrolidinyl)methyl)-2,3-dimethoxybenzamide
CID 129497
2,3-Dimethoxy-N-(1-(4-fluorobenzyl)piperidin-4-yl)benzamide
CID 134002
2,3-Dimethoxy-N-(9-(4-fluorobenzyl)-9-azabicyclo(3.3.1)nonan-3-yl)benzamide
CID 23277137
N-(((S)-1-allylpyrrolidin-2-yl)methyl)-5-bromo-2,3-dimethoxybenzamide
CID 14665503
5-Bromo-N-[[(2R)-1-ethyl-2-pyrrolidinyl]methyl]-2,3-dimethoxybenzamide
CID 14665494
5-Bromo-N-[1-(4-fluoro-benzyl)-piperidin-4-yl]-2,3-dimethoxy-benzamide
CID 10003936
N-(1-Benzylpiperidin-4-yl)-2,3-dimethoxybenzamide
CID 13314232
N-(1-Benzyl-piperidin-4-yl)-5-bromo-2,3-dimethoxy-benzamide
CID 15167710
(R) 5-Bromo-N-[1-(4-fluoro-benzyl)-pyrrolidin-2-ylmethyl]-2,3-dimethoxy-benzamide
CID 14880708
5-Bromo-N-[1-(4-fluoro-benzyl)-pyrrolidin-2-ylmethyl]-2,3-dimethoxy-benzamide (NCQ115)
CID 14880710
(R) N-(1-Benzyl-pyrrolidin-2-ylmethyl)-5-bromo-2,3-dimethoxy-benzamide
CID 14894156

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide?
The IUPAC name of 5-bromo-N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide (CID 23277249) is 5-bromo-N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide.
What is the SMILES notation for 5-bromo-N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide?
The canonical SMILES for 5-bromo-N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide is COc1cc(Br)cc(C(=O)NC2CC3CCCC(C2)N3Cc2ccc(F)cc2)c1OC.
What is the InChIKey of 5-bromo-N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide?
The InChIKey is LPJUXGCWOZCVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrFN2O3/c1-30-22-11-16(25)10-21(23(22)31-2)24(29)27-18-12-19-4-3-5-20(13-18)28(19)14-15-6-8-17(26)9-7-15/h6-11,18-20H,3-5,12-14H2,1-2H3,(H,27,29).
What are the key properties of 5-bromo-N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide?
5-bromo-N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide has a molecular weight of 491.40 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide is sourced from PubChem (CID 23277249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).