N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-bromo-1-benzofuran-2-carboxamide

C22H21BrN2O2 — CID 162651325

IUPACN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-bromo-1-benzofuran-2-carboxamide
SMILESO=C(NCC12CC(CN1Cc1ccccc1)C2)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C22H21BrN2O2/c23-18-6-7-19-17(8-18)9-20(27-19)21(26)24-14-22-10-16(11-22)13-25(22)12-15-4-2-1-3-5-15/h1-9,16H,10-14H2,(H,24,26)
InChIKeyGWRISIMFBCOGEQ-UHFFFAOYSA-N
MW425.33 g/mol
LogP4.59
Rot. Bonds5

About N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-bromo-1-benzofuran-2-carboxamide

N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-bromo-1-benzofuran-2-carboxamide (PubChem CID 162651325) has the molecular formula C22H21BrN2O2 and a molecular weight of 425.33 g/mol. Its IUPAC name is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-bromo-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-bromo-1-benzofuran-2-carboxamide
PubChem CID162651325
Molecular FormulaC22H21BrN2O2
Molecular Weight425.33 g/mol
Exact Mass424.08
IUPAC NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-bromo-1-benzofuran-2-carboxamide
SMILESO=C(NCC12CC(CN1Cc1ccccc1)C2)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C22H21BrN2O2/c23-18-6-7-19-17(8-18)9-20(27-19)21(26)24-14-22-10-16(11-22)13-25(22)12-15-4-2-1-3-5-15/h1-9,16H,10-14H2,(H,24,26)
InChIKeyGWRISIMFBCOGEQ-UHFFFAOYSA-N
XLogP4.59
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-bromo-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-bromo-1-benzofuran-2-carboxamide (CID 162651325) is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-bromo-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-bromo-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-bromo-1-benzofuran-2-carboxamide is O=C(NCC12CC(CN1Cc1ccccc1)C2)c1cc2cc(Br)ccc2o1.
What is the InChIKey of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-bromo-1-benzofuran-2-carboxamide?
The InChIKey is GWRISIMFBCOGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O2/c23-18-6-7-19-17(8-18)9-20(27-19)21(26)24-14-22-10-16(11-22)13-25(22)12-15-4-2-1-3-5-15/h1-9,16H,10-14H2,(H,24,26).
What are the key properties of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-bromo-1-benzofuran-2-carboxamide?
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-bromo-1-benzofuran-2-carboxamide has a molecular weight of 425.33 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-bromo-1-benzofuran-2-carboxamide is sourced from PubChem (CID 162651325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).