3-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one

C18H16ClN3O2 — CID 58464070

IUPAC3-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one
SMILESCC1(C)CCN(c2ccc(C#Cc3cncc(Cl)c3)cn2)C(=O)O1
InChIInChI=1S/C18H16ClN3O2/c1-18(2)7-8-22(17(23)24-18)16-6-5-13(11-21-16)3-4-14-9-15(19)12-20-10-14/h5-6,9-12H,7-8H2,1-2H3
InChIKeyVWHFLPHEDKHDIS-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.66
Rot. Bonds1

About 3-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one

3-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one (PubChem CID 58464070) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is 3-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one
PubChem CID58464070
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name3-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one
SMILESCC1(C)CCN(c2ccc(C#Cc3cncc(Cl)c3)cn2)C(=O)O1
InChIInChI=1S/C18H16ClN3O2/c1-18(2)7-8-22(17(23)24-18)16-6-5-13(11-21-16)3-4-14-9-15(19)12-20-10-14/h5-6,9-12H,7-8H2,1-2H3
InChIKeyVWHFLPHEDKHDIS-UHFFFAOYSA-N
XLogP3.66
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one?
The IUPAC name of 3-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one (CID 58464070) is 3-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one is CC1(C)CCN(c2ccc(C#Cc3cncc(Cl)c3)cn2)C(=O)O1.
What is the InChIKey of 3-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one?
The InChIKey is VWHFLPHEDKHDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-18(2)7-8-22(17(23)24-18)16-6-5-13(11-21-16)3-4-14-9-15(19)12-20-10-14/h5-6,9-12H,7-8H2,1-2H3.
What are the key properties of 3-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one?
3-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one has a molecular weight of 341.80 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one is sourced from PubChem (CID 58464070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).