4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine

C17H14FN3O2 — CID 71987014

IUPAC4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine
SMILESFc1ccc(-c2nnc(CN3CCOc4ccccc43)o2)cc1
InChIInChI=1S/C17H14FN3O2/c18-13-7-5-12(6-8-13)17-20-19-16(23-17)11-21-9-10-22-15-4-2-1-3-14(15)21/h1-8H,9-11H2
InChIKeyKLVGBVUBIGXDQE-UHFFFAOYSA-N
MW311.32 g/mol
LogP3.27
Rot. Bonds3

About 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine

4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 71987014) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID71987014
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Name4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine
SMILESFc1ccc(-c2nnc(CN3CCOc4ccccc43)o2)cc1
InChIInChI=1S/C17H14FN3O2/c18-13-7-5-12(6-8-13)17-20-19-16(23-17)11-21-9-10-22-15-4-2-1-3-14(15)21/h1-8H,9-11H2
InChIKeyKLVGBVUBIGXDQE-UHFFFAOYSA-N
XLogP3.27
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine (CID 71987014) is 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine is Fc1ccc(-c2nnc(CN3CCOc4ccccc43)o2)cc1.
What is the InChIKey of 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is KLVGBVUBIGXDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2/c18-13-7-5-12(6-8-13)17-20-19-16(23-17)11-21-9-10-22-15-4-2-1-3-14(15)21/h1-8H,9-11H2.
What are the key properties of 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine?
4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 311.32 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 71987014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).