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

C20H21N3O4 — CID 75512218

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

4-[2-hydroxy-3-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propyl]-3-phenyl-1,2,4-oxadiazol-5-one (PubChem CID 75512218) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propyl]-3-phenyl-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 4-[2-hydroxy-3-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propyl]-3-phenyl-1,2,4-oxadiazol-5-one
• PubChem CID: 75512218
• Molecular Formula: C20H21N3O4
• Molecular Weight: 367.41 g/mol
• Exact Mass: 367.15
• IUPAC Name: 4-[2-hydroxy-3-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propyl]-3-phenyl-1,2,4-oxadiazol-5-one
• SMILES: Cc1ccc2c(c1)OCCN2CC(O)Cn1c(-c2ccccc2)noc1=O
• InChI: InChI=1S/C20H21N3O4/c1-14-7-8-17-18(11-14)26-10-9-22(17)12-16(24)13-23-19(21-27-20(23)25)15-5-3-2-4-6-15/h2-8,11,16,24H,9-10,12-13H2,1H3
• InChIKey: QLQQGMNEOAXIFX-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 80.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.41
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propyl]-3-phenyl-1,2,4-oxadiazol-5-one?

The IUPAC name of 4-[2-hydroxy-3-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propyl]-3-phenyl-1,2,4-oxadiazol-5-one (CID 75512218) is 4-[2-hydroxy-3-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propyl]-3-phenyl-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 4-[2-hydroxy-3-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propyl]-3-phenyl-1,2,4-oxadiazol-5-one?

The canonical SMILES for 4-[2-hydroxy-3-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propyl]-3-phenyl-1,2,4-oxadiazol-5-one is Cc1ccc2c(c1)OCCN2CC(O)Cn1c(-c2ccccc2)noc1=O.

What is the InChIKey of 4-[2-hydroxy-3-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propyl]-3-phenyl-1,2,4-oxadiazol-5-one?

The InChIKey is QLQQGMNEOAXIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-14-7-8-17-18(11-14)26-10-9-22(17)12-16(24)13-23-19(21-27-20(23)25)15-5-3-2-4-6-15/h2-8,11,16,24H,9-10,12-13H2,1H3.

What are the key properties of 4-[2-hydroxy-3-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propyl]-3-phenyl-1,2,4-oxadiazol-5-one?

4-[2-hydroxy-3-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propyl]-3-phenyl-1,2,4-oxadiazol-5-one has a molecular weight of 367.41 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-hydroxy-3-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propyl]-3-phenyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 75512218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).