6-(3-bromo-4-pyridinyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one

C13H16BrN3O — CID 104778573

IUPAC6-(3-bromo-4-pyridinyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
SMILESO=C1CCC2CN(c3ccncc3Br)CCC2N1
InChIInChI=1S/C13H16BrN3O/c14-10-7-15-5-3-12(10)17-6-4-11-9(8-17)1-2-13(18)16-11/h3,5,7,9,11H,1-2,4,6,8H2,(H,16,18)
InChIKeyKYLWLNHRSKAWLG-UHFFFAOYSA-N
MW310.19 g/mol
LogP1.95
Rot. Bonds1

About 6-(3-bromo-4-pyridinyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one

6-(3-bromo-4-pyridinyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one (PubChem CID 104778573) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 6-(3-bromo-4-pyridinyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name6-(3-bromo-4-pyridinyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
PubChem CID104778573
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name6-(3-bromo-4-pyridinyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
SMILESO=C1CCC2CN(c3ccncc3Br)CCC2N1
InChIInChI=1S/C13H16BrN3O/c14-10-7-15-5-3-12(10)17-6-4-11-9(8-17)1-2-13(18)16-11/h3,5,7,9,11H,1-2,4,6,8H2,(H,16,18)
InChIKeyKYLWLNHRSKAWLG-UHFFFAOYSA-N
XLogP1.95
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-4-pyridinyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The IUPAC name of 6-(3-bromo-4-pyridinyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one (CID 104778573) is 6-(3-bromo-4-pyridinyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one.
What is the SMILES notation for 6-(3-bromo-4-pyridinyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The canonical SMILES for 6-(3-bromo-4-pyridinyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one is O=C1CCC2CN(c3ccncc3Br)CCC2N1.
What is the InChIKey of 6-(3-bromo-4-pyridinyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The InChIKey is KYLWLNHRSKAWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c14-10-7-15-5-3-12(10)17-6-4-11-9(8-17)1-2-13(18)16-11/h3,5,7,9,11H,1-2,4,6,8H2,(H,16,18).
What are the key properties of 6-(3-bromo-4-pyridinyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one?
6-(3-bromo-4-pyridinyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one has a molecular weight of 310.19 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-4-pyridinyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one is sourced from PubChem (CID 104778573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).