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

C18H15N3O3 — CID 53101075

IUPAC6-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(Cc1nc(-c3ccccc3)no1)C(=O)CO2
InChIInChI=1S/C18H15N3O3/c1-12-7-8-15-14(9-12)21(17(22)11-23-15)10-16-19-18(20-24-16)13-5-3-2-4-6-13/h2-9H,10-11H2,1H3
InChIKeyMZBPOJMSRMXCTH-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.97
Rot. Bonds3

About 6-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one

6-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one (PubChem CID 53101075) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 6-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one
PubChem CID53101075
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name6-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(Cc1nc(-c3ccccc3)no1)C(=O)CO2
InChIInChI=1S/C18H15N3O3/c1-12-7-8-15-14(9-12)21(17(22)11-23-15)10-16-19-18(20-24-16)13-5-3-2-4-6-13/h2-9H,10-11H2,1H3
InChIKeyMZBPOJMSRMXCTH-UHFFFAOYSA-N
XLogP2.97
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one (CID 53101075) is 6-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one is Cc1ccc2c(c1)N(Cc1nc(-c3ccccc3)no1)C(=O)CO2.
What is the InChIKey of 6-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is MZBPOJMSRMXCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-12-7-8-15-14(9-12)21(17(22)11-23-15)10-16-19-18(20-24-16)13-5-3-2-4-6-13/h2-9H,10-11H2,1H3.
What are the key properties of 6-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one?
6-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 321.34 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 53101075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).