4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazole

C18H19FN4O — CID 56911032

IUPAC4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazole
SMILESFc1cccc(CN2CCN(Cc3cccc4nonc34)CC2)c1
InChIInChI=1S/C18H19FN4O/c19-16-5-1-3-14(11-16)12-22-7-9-23(10-8-22)13-15-4-2-6-17-18(15)21-24-20-17/h1-6,11H,7-10,12-13H2
InChIKeyIFFWNHGVCPGLOR-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.68
Rot. Bonds4

About 4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazole

4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazole (PubChem CID 56911032) has the molecular formula C18H19FN4O and a molecular weight of 326.38 g/mol. Its IUPAC name is 4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazole
PubChem CID56911032
Molecular FormulaC18H19FN4O
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC Name4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazole
SMILESFc1cccc(CN2CCN(Cc3cccc4nonc34)CC2)c1
InChIInChI=1S/C18H19FN4O/c19-16-5-1-3-14(11-16)12-22-7-9-23(10-8-22)13-15-4-2-6-17-18(15)21-24-20-17/h1-6,11H,7-10,12-13H2
InChIKeyIFFWNHGVCPGLOR-UHFFFAOYSA-N
XLogP2.68
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 17378915
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 828709
4-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]-2,1,3-benzoxadiazole
CID 74230653
[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 131947699
4-[[(4R)-4-methylazocan-1-yl]methyl]-2,1,3-benzoxadiazole
CID 70887571
1-[(3-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
CID 3133648
3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-methoxyquinoline
CID 56906629
2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 45193283
8-[(3-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 6466091
2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 112769518
1-[(3-fluorophenyl)methyl]-4-prop-2-ynylpiperazine
CID 138041794

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazole?
The IUPAC name of 4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazole (CID 56911032) is 4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazole?
The canonical SMILES for 4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazole is Fc1cccc(CN2CCN(Cc3cccc4nonc34)CC2)c1.
What is the InChIKey of 4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazole?
The InChIKey is IFFWNHGVCPGLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O/c19-16-5-1-3-14(11-16)12-22-7-9-23(10-8-22)13-15-4-2-6-17-18(15)21-24-20-17/h1-6,11H,7-10,12-13H2.
What are the key properties of 4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazole?
4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazole has a molecular weight of 326.38 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 56911032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).