5-(3-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine

C20H20ClN5O2 — CID 126599757

IUPAC5-(3-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCOc1nc(C2=NC(c3cccc(Cl)c3)C(C)ON2)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H20ClN5O2/c1-12-10-26(11-22-12)17-8-7-16(23-20(17)27-3)19-24-18(13(2)28-25-19)14-5-4-6-15(21)9-14/h4-11,13,18H,1-3H3,(H,24,25)
InChIKeyLECFGJVALIEZEX-UHFFFAOYSA-N
MW397.87 g/mol
LogP3.65
Rot. Bonds4

About 5-(3-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine

5-(3-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine (PubChem CID 126599757) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine.

Molecular Properties

Compound Name5-(3-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine
PubChem CID126599757
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name5-(3-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCOc1nc(C2=NC(c3cccc(Cl)c3)C(C)ON2)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H20ClN5O2/c1-12-10-26(11-22-12)17-8-7-16(23-20(17)27-3)19-24-18(13(2)28-25-19)14-5-4-6-15(21)9-14/h4-11,13,18H,1-3H3,(H,24,25)
InChIKeyLECFGJVALIEZEX-UHFFFAOYSA-N
XLogP3.65
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine?
The IUPAC name of 5-(3-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine (CID 126599757) is 5-(3-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine.
What is the SMILES notation for 5-(3-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine?
The canonical SMILES for 5-(3-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine is COc1nc(C2=NC(c3cccc(Cl)c3)C(C)ON2)ccc1-n1cnc(C)c1.
What is the InChIKey of 5-(3-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine?
The InChIKey is LECFGJVALIEZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-12-10-26(11-22-12)17-8-7-16(23-20(17)27-3)19-24-18(13(2)28-25-19)14-5-4-6-15(21)9-14/h4-11,13,18H,1-3H3,(H,24,25).
What are the key properties of 5-(3-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine?
5-(3-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine has a molecular weight of 397.87 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6-methyl-5,6-dihydro-2H-1,2,4-oxadiazine is sourced from PubChem (CID 126599757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).