3-[[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole

C19H19BrN4O — CID 172906432

IUPAC3-[[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole
SMILESBrc1cncc(CN2CC3CC(C2)N3Cc2noc3ccccc23)c1
InChIInChI=1S/C19H19BrN4O/c20-14-5-13(7-21-8-14)9-23-10-15-6-16(11-23)24(15)12-18-17-3-1-2-4-19(17)25-22-18/h1-5,7-8,15-16H,6,9-12H2
InChIKeySBYBWVXLFBQGGE-UHFFFAOYSA-N
MW399.29 g/mol
LogP3.44
Rot. Bonds4

About 3-[[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole

3-[[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole (PubChem CID 172906432) has the molecular formula C19H19BrN4O and a molecular weight of 399.29 g/mol. Its IUPAC name is 3-[[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole
PubChem CID172906432
Molecular FormulaC19H19BrN4O
Molecular Weight399.29 g/mol
Exact Mass398.07
IUPAC Name3-[[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole
SMILESBrc1cncc(CN2CC3CC(C2)N3Cc2noc3ccccc23)c1
InChIInChI=1S/C19H19BrN4O/c20-14-5-13(7-21-8-14)9-23-10-15-6-16(11-23)24(15)12-18-17-3-1-2-4-19(17)25-22-18/h1-5,7-8,15-16H,6,9-12H2
InChIKeySBYBWVXLFBQGGE-UHFFFAOYSA-N
XLogP3.44
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-benzyl-3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
CID 172906024
3-[(3-fluoroazetidin-1-yl)methyl]-1,2-benzoxazole
CID 171326457
7-[(5-bromo-3-pyridinyl)methyl]-7-azabicyclo[2.2.1]heptane
CID 130956415
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]azocane
CID 115580857
4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methylpyrido[3,4-d]pyrimidine
CID 172906405
1-[(5-bromo-3-pyridinyl)methyl]-4-methylpyrrolidin-3-ol
CID 130770082
6-fluoro-3-[(3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1,2-benzoxazole
CID 172882790
2-[1-[(5-bromo-3-pyridinyl)methyl]piperidin-3-yl]ethanamine
CID 104800887
[4-[(5-bromo-3-pyridinyl)methyl]morpholin-2-yl]methanol
CID 115681315
4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-5,6,7,8-tetrahydroquinazoline
CID 172906009

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole?
The IUPAC name of 3-[[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole (CID 172906432) is 3-[[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole?
The canonical SMILES for 3-[[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole is Brc1cncc(CN2CC3CC(C2)N3Cc2noc3ccccc23)c1.
What is the InChIKey of 3-[[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole?
The InChIKey is SBYBWVXLFBQGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O/c20-14-5-13(7-21-8-14)9-23-10-15-6-16(11-23)24(15)12-18-17-3-1-2-4-19(17)25-22-18/h1-5,7-8,15-16H,6,9-12H2.
What are the key properties of 3-[[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole?
3-[[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole has a molecular weight of 399.29 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole is sourced from PubChem (CID 172906432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).