N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1,2-benzoxazol-3-amine

C14H16BrN3O — CID 134495759

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1,2-benzoxazol-3-amine
SMILESBrc1ccc2c(N[C@H]3CN4CCC3CC4)noc2c1
InChIInChI=1S/C14H16BrN3O/c15-10-1-2-11-13(7-10)19-17-14(11)16-12-8-18-5-3-9(12)4-6-18/h1-2,7,9,12H,3-6,8H2,(H,16,17)/t12-/m0/s1
InChIKeyZQJXKMUGFKJVKD-LBPRGKRZSA-N
MW322.21 g/mol
LogP3.10
Rot. Bonds2

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1,2-benzoxazol-3-amine

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1,2-benzoxazol-3-amine (PubChem CID 134495759) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1,2-benzoxazol-3-amine.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1,2-benzoxazol-3-amine
PubChem CID134495759
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1,2-benzoxazol-3-amine
SMILESBrc1ccc2c(N[C@H]3CN4CCC3CC4)noc2c1
InChIInChI=1S/C14H16BrN3O/c15-10-1-2-11-13(7-10)19-17-14(11)16-12-8-18-5-3-9(12)4-6-18/h1-2,7,9,12H,3-6,8H2,(H,16,17)/t12-/m0/s1
InChIKeyZQJXKMUGFKJVKD-LBPRGKRZSA-N
XLogP3.10
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1,2-benzoxazol-3-amine?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1,2-benzoxazol-3-amine (CID 134495759) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1,2-benzoxazol-3-amine.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1,2-benzoxazol-3-amine?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1,2-benzoxazol-3-amine is Brc1ccc2c(N[C@H]3CN4CCC3CC4)noc2c1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1,2-benzoxazol-3-amine?
The InChIKey is ZQJXKMUGFKJVKD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16BrN3O/c15-10-1-2-11-13(7-10)19-17-14(11)16-12-8-18-5-3-9(12)4-6-18/h1-2,7,9,12H,3-6,8H2,(H,16,17)/t12-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1,2-benzoxazol-3-amine?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1,2-benzoxazol-3-amine has a molecular weight of 322.21 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1,2-benzoxazol-3-amine is sourced from PubChem (CID 134495759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).