2-azabicyclo[2.2.1]heptan-2-yl-[5-bromo-2-(methylamino)-3-pyridinyl]methanone

C13H16BrN3O — CID 62174401

IUPAC2-azabicyclo[2.2.1]heptan-2-yl-[5-bromo-2-(methylamino)-3-pyridinyl]methanone
SMILESCNc1ncc(Br)cc1C(=O)N1CC2CCC1C2
InChIInChI=1S/C13H16BrN3O/c1-15-12-11(5-9(14)6-16-12)13(18)17-7-8-2-3-10(17)4-8/h5-6,8,10H,2-4,7H2,1H3,(H,15,16)
InChIKeyDPKPMBKPEYVCNI-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.51
Rot. Bonds2

About 2-azabicyclo[2.2.1]heptan-2-yl-[5-bromo-2-(methylamino)-3-pyridinyl]methanone

2-azabicyclo[2.2.1]heptan-2-yl-[5-bromo-2-(methylamino)-3-pyridinyl]methanone (PubChem CID 62174401) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 2-azabicyclo[2.2.1]heptan-2-yl-[5-bromo-2-(methylamino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name2-azabicyclo[2.2.1]heptan-2-yl-[5-bromo-2-(methylamino)-3-pyridinyl]methanone
PubChem CID62174401
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name2-azabicyclo[2.2.1]heptan-2-yl-[5-bromo-2-(methylamino)-3-pyridinyl]methanone
SMILESCNc1ncc(Br)cc1C(=O)N1CC2CCC1C2
InChIInChI=1S/C13H16BrN3O/c1-15-12-11(5-9(14)6-16-12)13(18)17-7-8-2-3-10(17)4-8/h5-6,8,10H,2-4,7H2,1H3,(H,15,16)
InChIKeyDPKPMBKPEYVCNI-UHFFFAOYSA-N
XLogP2.51
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.1]heptan-2-yl-[5-bromo-2-(methylamino)-3-pyridinyl]methanone?
The IUPAC name of 2-azabicyclo[2.2.1]heptan-2-yl-[5-bromo-2-(methylamino)-3-pyridinyl]methanone (CID 62174401) is 2-azabicyclo[2.2.1]heptan-2-yl-[5-bromo-2-(methylamino)-3-pyridinyl]methanone.
What is the SMILES notation for 2-azabicyclo[2.2.1]heptan-2-yl-[5-bromo-2-(methylamino)-3-pyridinyl]methanone?
The canonical SMILES for 2-azabicyclo[2.2.1]heptan-2-yl-[5-bromo-2-(methylamino)-3-pyridinyl]methanone is CNc1ncc(Br)cc1C(=O)N1CC2CCC1C2.
What is the InChIKey of 2-azabicyclo[2.2.1]heptan-2-yl-[5-bromo-2-(methylamino)-3-pyridinyl]methanone?
The InChIKey is DPKPMBKPEYVCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-15-12-11(5-9(14)6-16-12)13(18)17-7-8-2-3-10(17)4-8/h5-6,8,10H,2-4,7H2,1H3,(H,15,16).
What are the key properties of 2-azabicyclo[2.2.1]heptan-2-yl-[5-bromo-2-(methylamino)-3-pyridinyl]methanone?
2-azabicyclo[2.2.1]heptan-2-yl-[5-bromo-2-(methylamino)-3-pyridinyl]methanone has a molecular weight of 310.19 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.1]heptan-2-yl-[5-bromo-2-(methylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 62174401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).