2-[(5-bromo-2-pyridinyl)methyl]-5-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane

C21H24BrN3O — CID 172903358

IUPAC2-[(5-bromo-2-pyridinyl)methyl]-5-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESBrc1ccc(CN2CC3CC2CN3CCc2ccc3c(c2)CCO3)nc1
InChIInChI=1S/C21H24BrN3O/c22-17-2-3-18(23-11-17)12-25-14-19-10-20(25)13-24(19)7-5-15-1-4-21-16(9-15)6-8-26-21/h1-4,9,11,19-20H,5-8,10,12-14H2
InChIKeyLBMCFZJYUCMGCS-UHFFFAOYSA-N
MW414.35 g/mol
LogP3.28
Rot. Bonds5

About 2-[(5-bromo-2-pyridinyl)methyl]-5-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane

2-[(5-bromo-2-pyridinyl)methyl]-5-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 172903358) has the molecular formula C21H24BrN3O and a molecular weight of 414.35 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)methyl]-5-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)methyl]-5-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID172903358
Molecular FormulaC21H24BrN3O
Molecular Weight414.35 g/mol
Exact Mass413.11
IUPAC Name2-[(5-bromo-2-pyridinyl)methyl]-5-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESBrc1ccc(CN2CC3CC2CN3CCc2ccc3c(c2)CCO3)nc1
InChIInChI=1S/C21H24BrN3O/c22-17-2-3-18(23-11-17)12-25-14-19-10-20(25)13-24(19)7-5-15-1-4-21-16(9-15)6-8-26-21/h1-4,9,11,19-20H,5-8,10,12-14H2
InChIKeyLBMCFZJYUCMGCS-UHFFFAOYSA-N
XLogP3.28
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(5-bromo-2-pyridinyl)methyl]-5-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane with MolForge

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Related Compounds

5-(5-bromo-2-pyridinyl)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 163354891
2-[(5-bromo-2-pyridinyl)methyl]-5-[(3,4-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 172902247
[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-methylpiperazin-2-yl]methanamine
CID 80506838
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-azabicyclo[2.2.1]heptane
CID 138988946
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethyl-5-methylpiperazine
CID 65442076
3-[[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-1,2-benzoxazole
CID 172904028
5-bromo-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methylpyrimidin-4-one
CID 66311095
1-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]azetidin-3-yl]pyrazole-4-carboxamide
CID 126901064
methyl (2S,4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidine-2-carboxylate
CID 124505777
(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-ol
CID 46220656
3-cyclopropyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidine
CID 154807715
[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrazol-3-yl]methanamine
CID 65447276

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)methyl]-5-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)methyl]-5-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane (CID 172903358) is 2-[(5-bromo-2-pyridinyl)methyl]-5-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)methyl]-5-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)methyl]-5-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane is Brc1ccc(CN2CC3CC2CN3CCc2ccc3c(c2)CCO3)nc1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)methyl]-5-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is LBMCFZJYUCMGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O/c22-17-2-3-18(23-11-17)12-25-14-19-10-20(25)13-24(19)7-5-15-1-4-21-16(9-15)6-8-26-21/h1-4,9,11,19-20H,5-8,10,12-14H2.
What are the key properties of 2-[(5-bromo-2-pyridinyl)methyl]-5-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane?
2-[(5-bromo-2-pyridinyl)methyl]-5-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 414.35 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)methyl]-5-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 172903358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).