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

C19H14F3N3O3 — CID 30849360

IUPAC7-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)OCC(=O)N2Cc1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C19H14F3N3O3/c1-11-5-6-14-15(7-11)27-10-17(26)25(14)9-16-23-18(24-28-16)12-3-2-4-13(8-12)19(20,21)22/h2-8H,9-10H2,1H3
InChIKeyNONBZVMSDBWGGB-UHFFFAOYSA-N
MW389.33 g/mol
LogP3.99
Rot. Bonds3

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

7-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 30849360) has the molecular formula C19H14F3N3O3 and a molecular weight of 389.33 g/mol. Its IUPAC name is 7-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID30849360
Molecular FormulaC19H14F3N3O3
Molecular Weight389.33 g/mol
Exact Mass389.10
IUPAC Name7-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)OCC(=O)N2Cc1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C19H14F3N3O3/c1-11-5-6-14-15(7-11)27-10-17(26)25(14)9-16-23-18(24-28-16)12-3-2-4-13(8-12)19(20,21)22/h2-8H,9-10H2,1H3
InChIKeyNONBZVMSDBWGGB-UHFFFAOYSA-N
XLogP3.99
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 7-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one (CID 30849360) is 7-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 7-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one is Cc1ccc2c(c1)OCC(=O)N2Cc1nc(-c2cccc(C(F)(F)F)c2)no1.
What is the InChIKey of 7-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is NONBZVMSDBWGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O3/c1-11-5-6-14-15(7-11)27-10-17(26)25(14)9-16-23-18(24-28-16)12-3-2-4-13(8-12)19(20,21)22/h2-8H,9-10H2,1H3.
What are the key properties of 7-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
7-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 389.33 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 30849360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).