4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one

C18H14FN3O3 — CID 53101135

IUPAC4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)OCC(=O)N2Cc1nc(-c2cccc(F)c2)no1
InChIInChI=1S/C18H14FN3O3/c1-11-5-6-14-15(7-11)24-10-17(23)22(14)9-16-20-18(21-25-16)12-3-2-4-13(19)8-12/h2-8H,9-10H2,1H3
InChIKeyXNSLBACEHBQXHR-UHFFFAOYSA-N
MW339.33 g/mol
LogP3.11
Rot. Bonds3

About 4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one

4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one (PubChem CID 53101135) has the molecular formula C18H14FN3O3 and a molecular weight of 339.33 g/mol. Its IUPAC name is 4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
PubChem CID53101135
Molecular FormulaC18H14FN3O3
Molecular Weight339.33 g/mol
Exact Mass339.10
IUPAC Name4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)OCC(=O)N2Cc1nc(-c2cccc(F)c2)no1
InChIInChI=1S/C18H14FN3O3/c1-11-5-6-14-15(7-11)24-10-17(23)22(14)9-16-20-18(21-25-16)12-3-2-4-13(19)8-12/h2-8H,9-10H2,1H3
InChIKeyXNSLBACEHBQXHR-UHFFFAOYSA-N
XLogP3.11
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one (CID 53101135) is 4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one is Cc1ccc2c(c1)OCC(=O)N2Cc1nc(-c2cccc(F)c2)no1.
What is the InChIKey of 4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one?
The InChIKey is XNSLBACEHBQXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3/c1-11-5-6-14-15(7-11)24-10-17(23)22(14)9-16-20-18(21-25-16)12-3-2-4-13(19)8-12/h2-8H,9-10H2,1H3.
What are the key properties of 4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one?
4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one has a molecular weight of 339.33 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 53101135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).