6-benzyl-3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane

C18H20BrN3 — CID 172906024

IUPAC6-benzyl-3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESBrc1cncc(CN2CC3CC(C2)N3Cc2ccccc2)c1
InChIInChI=1S/C18H20BrN3/c19-16-6-15(8-20-9-16)10-21-12-17-7-18(13-21)22(17)11-14-4-2-1-3-5-14/h1-6,8-9,17-18H,7,10-13H2
InChIKeyZGBMQAWYXYOPMY-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.30
Rot. Bonds4

About 6-benzyl-3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane

6-benzyl-3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 172906024) has the molecular formula C18H20BrN3 and a molecular weight of 358.28 g/mol. Its IUPAC name is 6-benzyl-3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-benzyl-3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
PubChem CID172906024
Molecular FormulaC18H20BrN3
Molecular Weight358.28 g/mol
Exact Mass357.08
IUPAC Name6-benzyl-3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESBrc1cncc(CN2CC3CC(C2)N3Cc2ccccc2)c1
InChIInChI=1S/C18H20BrN3/c19-16-6-15(8-20-9-16)10-21-12-17-7-18(13-21)22(17)11-14-4-2-1-3-5-14/h1-6,8-9,17-18H,7,10-13H2
InChIKeyZGBMQAWYXYOPMY-UHFFFAOYSA-N
XLogP3.30
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole
CID 172906432
7-[(5-bromo-3-pyridinyl)methyl]-7-azabicyclo[2.2.1]heptane
CID 130956415
6-[(3-bromophenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane
CID 172901994
3-bromo-5-[[3-(fluoromethyl)azetidin-1-yl]methyl]pyridine
CID 171993882
3-bromo-5-[(3-methoxyazetidin-1-yl)methyl]pyridine
CID 130159726
1-[(5-bromo-3-pyridinyl)methyl]-4-methylpyrrolidin-3-ol
CID 130770082
1-[1-[(5-bromo-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 104800474
4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methylpyrido[3,4-d]pyrimidine
CID 172906405
4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-5,6,7,8-tetrahydroquinazoline
CID 172906009
6-[(3,4-dichlorophenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane
CID 175650095
[1-[(5-bromo-3-pyridinyl)methyl]pyrrolidin-3-yl]methanamine
CID 115741359
1-[(5-bromo-3-pyridinyl)methyl]azocane
CID 115580857

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 6-benzyl-3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane (CID 172906024) is 6-benzyl-3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-benzyl-3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 6-benzyl-3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane is Brc1cncc(CN2CC3CC(C2)N3Cc2ccccc2)c1.
What is the InChIKey of 6-benzyl-3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is ZGBMQAWYXYOPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3/c19-16-6-15(8-20-9-16)10-21-12-17-7-18(13-21)22(17)11-14-4-2-1-3-5-14/h1-6,8-9,17-18H,7,10-13H2.
What are the key properties of 6-benzyl-3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?
6-benzyl-3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 358.28 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 172906024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).