N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide

C25H23BrN4O — CID 21100767

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide
SMILESO=C(NC1CN2CCC1CC2)c1ccc(-c2nc3cc4ccccc4cc3[nH]2)c(Br)c1
InChIInChI=1S/C25H23BrN4O/c26-20-11-18(25(31)29-23-14-30-9-7-15(23)8-10-30)5-6-19(20)24-27-21-12-16-3-1-2-4-17(16)13-22(21)28-24/h1-6,11-13,15,23H,7-10,14H2,(H,27,28)(H,29,31)
InChIKeyATGCAJPMLMCTFD-UHFFFAOYSA-N
MW475.39 g/mol
LogP4.97
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide (PubChem CID 21100767) has the molecular formula C25H23BrN4O and a molecular weight of 475.39 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide
PubChem CID21100767
Molecular FormulaC25H23BrN4O
Molecular Weight475.39 g/mol
Exact Mass474.11
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide
SMILESO=C(NC1CN2CCC1CC2)c1ccc(-c2nc3cc4ccccc4cc3[nH]2)c(Br)c1
InChIInChI=1S/C25H23BrN4O/c26-20-11-18(25(31)29-23-14-30-9-7-15(23)8-10-30)5-6-19(20)24-27-21-12-16-3-1-2-4-17(16)13-22(21)28-24/h1-6,11-13,15,23H,7-10,14H2,(H,27,28)(H,29,31)
InChIKeyATGCAJPMLMCTFD-UHFFFAOYSA-N
XLogP4.97
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-methylbenzamide
CID 21100976
N-(1-azabicyclo[2.2.2]octan-3-yl)phenazine-2-carboxamide
CID 12985341
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide
CID 81472016
N-(3-aminopropyl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide
CID 21100790
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-[6-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzamide
CID 160769544
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylquinoline-6-carboxamide
CID 58932940
N-(1-azabicyclo[2.2.2]octan-3-yl)-8-chloronaphthalene-2-carboxamide
CID 22243458
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromopyridine-3-carboxamide
CID 66464440
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-benzothiophene-5-carboxamide
CID 23529193
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide
CID 16787826
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-oxochromen-3-yl)benzamide
CID 3478875

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide (CID 21100767) is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide is O=C(NC1CN2CCC1CC2)c1ccc(-c2nc3cc4ccccc4cc3[nH]2)c(Br)c1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide?
The InChIKey is ATGCAJPMLMCTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN4O/c26-20-11-18(25(31)29-23-14-30-9-7-15(23)8-10-30)5-6-19(20)24-27-21-12-16-3-1-2-4-17(16)13-22(21)28-24/h1-6,11-13,15,23H,7-10,14H2,(H,27,28)(H,29,31).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide has a molecular weight of 475.39 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1H-benzo[f]benzimidazol-2-yl)-3-bromobenzamide is sourced from PubChem (CID 21100767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).