3-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-1,3-oxazinan-2-one

C21H19BrN4O2 — CID 87216449

IUPAC3-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-1,3-oxazinan-2-one
SMILESO=C1OCCCN1C(c1cccc(Br)n1)C(c1cccnc1)c1cccnc1
InChIInChI=1S/C21H19BrN4O2/c22-18-8-1-7-17(25-18)20(26-11-4-12-28-21(26)27)19(15-5-2-9-23-13-15)16-6-3-10-24-14-16/h1-3,5-10,13-14,19-20H,4,11-12H2
InChIKeySSQUKIOJDWENAJ-UHFFFAOYSA-N
MW439.31 g/mol
LogP4.35
Rot. Bonds5

About 3-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-1,3-oxazinan-2-one

3-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-1,3-oxazinan-2-one (PubChem CID 87216449) has the molecular formula C21H19BrN4O2 and a molecular weight of 439.31 g/mol. Its IUPAC name is 3-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-1,3-oxazinan-2-one
PubChem CID87216449
Molecular FormulaC21H19BrN4O2
Molecular Weight439.31 g/mol
Exact Mass438.07
IUPAC Name3-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-1,3-oxazinan-2-one
SMILESO=C1OCCCN1C(c1cccc(Br)n1)C(c1cccnc1)c1cccnc1
InChIInChI=1S/C21H19BrN4O2/c22-18-8-1-7-17(25-18)20(26-11-4-12-28-21(26)27)19(15-5-2-9-23-13-15)16-6-3-10-24-14-16/h1-3,5-10,13-14,19-20H,4,11-12H2
InChIKeySSQUKIOJDWENAJ-UHFFFAOYSA-N
XLogP4.35
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-1,3-oxazinan-2-one?
The IUPAC name of 3-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-1,3-oxazinan-2-one (CID 87216449) is 3-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-1,3-oxazinan-2-one?
The canonical SMILES for 3-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-1,3-oxazinan-2-one is O=C1OCCCN1C(c1cccc(Br)n1)C(c1cccnc1)c1cccnc1.
What is the InChIKey of 3-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-1,3-oxazinan-2-one?
The InChIKey is SSQUKIOJDWENAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O2/c22-18-8-1-7-17(25-18)20(26-11-4-12-28-21(26)27)19(15-5-2-9-23-13-15)16-6-3-10-24-14-16/h1-3,5-10,13-14,19-20H,4,11-12H2.
What are the key properties of 3-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-1,3-oxazinan-2-one?
3-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-1,3-oxazinan-2-one has a molecular weight of 439.31 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 87216449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).