1-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one

C20H18FN3O3 — CID 126784950

IUPAC1-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
SMILESO=C(CCCc1nnc(-c2ccccc2)o1)N1CCOc2cc(F)ccc21
InChIInChI=1S/C20H18FN3O3/c21-15-9-10-16-17(13-15)26-12-11-24(16)19(25)8-4-7-18-22-23-20(27-18)14-5-2-1-3-6-14/h1-3,5-6,9-10,13H,4,7-8,11-12H2
InChIKeyQVLKMNPOVNTGMI-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.62
Rot. Bonds5

About 1-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one

1-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one (PubChem CID 126784950) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is 1-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
PubChem CID126784950
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Name1-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
SMILESO=C(CCCc1nnc(-c2ccccc2)o1)N1CCOc2cc(F)ccc21
InChIInChI=1S/C20H18FN3O3/c21-15-9-10-16-17(13-15)26-12-11-24(16)19(25)8-4-7-18-22-23-20(27-18)14-5-2-1-3-6-14/h1-3,5-6,9-10,13H,4,7-8,11-12H2
InChIKeyQVLKMNPOVNTGMI-UHFFFAOYSA-N
XLogP3.62
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-{4-[5-(2-Methoxy-phenyl)-[1,3,4]oxadiazol-2-yl]-phenyl}-morpholine
CID 855499
1-(4-Methoxyphenyl)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazine
CID 2147287
2-ethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 3159822
4-[[5-(4-Fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine
CID 71987014
4-[[5-[4-(Trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine
CID 145969129
4-[(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 145969739
2-[[4-(2-Methoxyphenyl)piperazin-1-yl]methyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 15990244
N-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(2-fluorophenoxy)acetamide
CID 25284234
N-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(4-fluorophenoxy)acetamide
CID 25284235
4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 44067563
2-(4-Fluorophenoxy)-1-{4-[(5-phenyl-1,3,4-oxadiazol-2-YL)methyl]piperidin-1-YL}ethan-1-one
CID 50846500
2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N-propan-2-ylacetamide
CID 9112457

Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one?
The IUPAC name of 1-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one (CID 126784950) is 1-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one.
What is the SMILES notation for 1-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one?
The canonical SMILES for 1-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one is O=C(CCCc1nnc(-c2ccccc2)o1)N1CCOc2cc(F)ccc21.
What is the InChIKey of 1-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one?
The InChIKey is QVLKMNPOVNTGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3/c21-15-9-10-16-17(13-15)26-12-11-24(16)19(25)8-4-7-18-22-23-20(27-18)14-5-2-1-3-6-14/h1-3,5-6,9-10,13H,4,7-8,11-12H2.
What are the key properties of 1-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one?
1-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one has a molecular weight of 367.38 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one is sourced from PubChem (CID 126784950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).