4-[5-tert-butyl-6-(6-chloro-3-pyridinyl)-3-pyridinyl]morpholin-3-one

C18H20ClN3O2 — CID 175857135

IUPAC4-[5-tert-butyl-6-(6-chloro-3-pyridinyl)-3-pyridinyl]morpholin-3-one
SMILESCC(C)(C)c1cc(N2CCOCC2=O)cnc1-c1ccc(Cl)nc1
InChIInChI=1S/C18H20ClN3O2/c1-18(2,3)14-8-13(22-6-7-24-11-16(22)23)10-21-17(14)12-4-5-15(19)20-9-12/h4-5,8-10H,6-7,11H2,1-3H3
InChIKeyODFMOHWLCPORFA-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.46
Rot. Bonds2

About 4-[5-tert-butyl-6-(6-chloro-3-pyridinyl)-3-pyridinyl]morpholin-3-one

4-[5-tert-butyl-6-(6-chloro-3-pyridinyl)-3-pyridinyl]morpholin-3-one (PubChem CID 175857135) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 4-[5-tert-butyl-6-(6-chloro-3-pyridinyl)-3-pyridinyl]morpholin-3-one.

Molecular Properties

Compound Name4-[5-tert-butyl-6-(6-chloro-3-pyridinyl)-3-pyridinyl]morpholin-3-one
PubChem CID175857135
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name4-[5-tert-butyl-6-(6-chloro-3-pyridinyl)-3-pyridinyl]morpholin-3-one
SMILESCC(C)(C)c1cc(N2CCOCC2=O)cnc1-c1ccc(Cl)nc1
InChIInChI=1S/C18H20ClN3O2/c1-18(2,3)14-8-13(22-6-7-24-11-16(22)23)10-21-17(14)12-4-5-15(19)20-9-12/h4-5,8-10H,6-7,11H2,1-3H3
InChIKeyODFMOHWLCPORFA-UHFFFAOYSA-N
XLogP3.46
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[5-tert-butyl-6-(6-chloro-3-pyridinyl)-3-pyridinyl]morpholin-3-one?
The IUPAC name of 4-[5-tert-butyl-6-(6-chloro-3-pyridinyl)-3-pyridinyl]morpholin-3-one (CID 175857135) is 4-[5-tert-butyl-6-(6-chloro-3-pyridinyl)-3-pyridinyl]morpholin-3-one.
What is the SMILES notation for 4-[5-tert-butyl-6-(6-chloro-3-pyridinyl)-3-pyridinyl]morpholin-3-one?
The canonical SMILES for 4-[5-tert-butyl-6-(6-chloro-3-pyridinyl)-3-pyridinyl]morpholin-3-one is CC(C)(C)c1cc(N2CCOCC2=O)cnc1-c1ccc(Cl)nc1.
What is the InChIKey of 4-[5-tert-butyl-6-(6-chloro-3-pyridinyl)-3-pyridinyl]morpholin-3-one?
The InChIKey is ODFMOHWLCPORFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-18(2,3)14-8-13(22-6-7-24-11-16(22)23)10-21-17(14)12-4-5-15(19)20-9-12/h4-5,8-10H,6-7,11H2,1-3H3.
What are the key properties of 4-[5-tert-butyl-6-(6-chloro-3-pyridinyl)-3-pyridinyl]morpholin-3-one?
4-[5-tert-butyl-6-(6-chloro-3-pyridinyl)-3-pyridinyl]morpholin-3-one has a molecular weight of 345.83 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-tert-butyl-6-(6-chloro-3-pyridinyl)-3-pyridinyl]morpholin-3-one is sourced from PubChem (CID 175857135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).