3-[3-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole

C16H13BrFN3O2 — CID 139003809

IUPAC3-[3-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESFc1ccc(Cc2noc(-c3noc4c3CCCC4)n2)cc1Br
InChIInChI=1S/C16H13BrFN3O2/c17-11-7-9(5-6-12(11)18)8-14-19-16(23-20-14)15-10-3-1-2-4-13(10)22-21-15/h5-7H,1-4,8H2
InChIKeyVTCJPRHAKLUODQ-UHFFFAOYSA-N
MW378.20 g/mol
LogP4.10
Rot. Bonds3

About 3-[3-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole

3-[3-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole (PubChem CID 139003809) has the molecular formula C16H13BrFN3O2 and a molecular weight of 378.20 g/mol. Its IUPAC name is 3-[3-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[3-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole
PubChem CID139003809
Molecular FormulaC16H13BrFN3O2
Molecular Weight378.20 g/mol
Exact Mass377.02
IUPAC Name3-[3-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESFc1ccc(Cc2noc(-c3noc4c3CCCC4)n2)cc1Br
InChIInChI=1S/C16H13BrFN3O2/c17-11-7-9(5-6-12(11)18)8-14-19-16(23-20-14)15-10-3-1-2-4-13(10)22-21-15/h5-7H,1-4,8H2
InChIKeyVTCJPRHAKLUODQ-UHFFFAOYSA-N
XLogP4.10
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.20
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The IUPAC name of 3-[3-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole (CID 139003809) is 3-[3-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole.
What is the SMILES notation for 3-[3-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The canonical SMILES for 3-[3-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole is Fc1ccc(Cc2noc(-c3noc4c3CCCC4)n2)cc1Br.
What is the InChIKey of 3-[3-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The InChIKey is VTCJPRHAKLUODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN3O2/c17-11-7-9(5-6-12(11)18)8-14-19-16(23-20-14)15-10-3-1-2-4-13(10)22-21-15/h5-7H,1-4,8H2.
What are the key properties of 3-[3-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
3-[3-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole has a molecular weight of 378.20 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole is sourced from PubChem (CID 139003809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).