4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one

C19H17N3O4 — CID 53101118

IUPAC4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCOc1ccccc1-c1noc(CN2C(=O)C(C)Oc3ccccc32)n1
InChIInChI=1S/C19H17N3O4/c1-12-19(23)22(14-8-4-6-10-16(14)25-12)11-17-20-18(21-26-17)13-7-3-5-9-15(13)24-2/h3-10,12H,11H2,1-2H3
InChIKeyVANGEXMUEKCXRP-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.06
Rot. Bonds4

About 4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one

4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one (PubChem CID 53101118) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one
PubChem CID53101118
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCOc1ccccc1-c1noc(CN2C(=O)C(C)Oc3ccccc32)n1
InChIInChI=1S/C19H17N3O4/c1-12-19(23)22(14-8-4-6-10-16(14)25-12)11-17-20-18(21-26-17)13-7-3-5-9-15(13)24-2/h3-10,12H,11H2,1-2H3
InChIKeyVANGEXMUEKCXRP-UHFFFAOYSA-N
XLogP3.06
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one (CID 53101118) is 4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one is COc1ccccc1-c1noc(CN2C(=O)C(C)Oc3ccccc32)n1.
What is the InChIKey of 4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is VANGEXMUEKCXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-12-19(23)22(14-8-4-6-10-16(14)25-12)11-17-20-18(21-26-17)13-7-3-5-9-15(13)24-2/h3-10,12H,11H2,1-2H3.
What are the key properties of 4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one?
4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 351.36 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 53101118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).