6-bromo-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one

C18H17BrFN3O2 — CID 55681446

IUPAC6-bromo-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(Br)ccc2n1CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H17BrFN3O2/c19-13-1-6-16-17(11-13)25-18(24)23(16)12-21-7-9-22(10-8-21)15-4-2-14(20)3-5-15/h1-6,11H,7-10,12H2
InChIKeyOBCZMNUORRZLOR-UHFFFAOYSA-N
MW406.26 g/mol
LogP3.28
Rot. Bonds3

About 6-bromo-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one

6-bromo-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one (PubChem CID 55681446) has the molecular formula C18H17BrFN3O2 and a molecular weight of 406.26 g/mol. Its IUPAC name is 6-bromo-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-bromo-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
PubChem CID55681446
Molecular FormulaC18H17BrFN3O2
Molecular Weight406.26 g/mol
Exact Mass405.05
IUPAC Name6-bromo-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(Br)ccc2n1CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H17BrFN3O2/c19-13-1-6-16-17(11-13)25-18(24)23(16)12-21-7-9-22(10-8-21)15-4-2-14(20)3-5-15/h1-6,11H,7-10,12H2
InChIKeyOBCZMNUORRZLOR-UHFFFAOYSA-N
XLogP3.28
TPSA41.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[Benzyl(methyl)amino]propyl]-6-bromo-1,3-benzoxazol-2-one
CID 118731568
3-[4-(4-phenyl-1-piperazinyl)butyl]-1,3-benzoxazol-2(3H)-one
CID 10521887
US10226452, Example 7
CID 92131182
3-Benzyl-6-bromo-3H-benzooxazol-2-one
CID 838494
3-[4-[4-(4-Fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 59630064
3-(3-(4-(2-fluorophenyl)piperazin-1-yl)-3-oxopropyl)benzo[d]oxazol-2(3H)-one
CID 3241380
3-[5-(4-Phenylpiperazin-1-yl)pentyl]-1,3-benzoxazol-2-one
CID 118713594
3-[6-(4-Phenylpiperazin-1-yl)hexyl]-1,3-benzoxazol-2-one
CID 118713681
3-[7-(4-Phenylpiperazin-1-yl)heptyl]-1,3-benzoxazol-2-one
CID 118713685
3-[4-[4-(2,4-Difluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 58511900
3-[4-[4-(2-Fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 59630106
5-Bromo-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one
CID 59630073

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-bromo-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one (CID 55681446) is 6-bromo-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-bromo-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-bromo-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one is O=c1oc2cc(Br)ccc2n1CN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 6-bromo-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
The InChIKey is OBCZMNUORRZLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN3O2/c19-13-1-6-16-17(11-13)25-18(24)23(16)12-21-7-9-22(10-8-21)15-4-2-14(20)3-5-15/h1-6,11H,7-10,12H2.
What are the key properties of 6-bromo-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
6-bromo-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one has a molecular weight of 406.26 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 55681446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).