3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one

C21H24FN3O2 — CID 59630106

IUPAC3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H24FN3O2/c22-17-7-1-2-8-18(17)24-15-13-23(14-16-24)11-5-6-12-25-19-9-3-4-10-20(19)27-21(25)26/h1-4,7-10H,5-6,11-16H2
InChIKeyWVLWRGOGIBEQPD-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.34
Rot. Bonds6

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

3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one (PubChem CID 59630106) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
PubChem CID59630106
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H24FN3O2/c22-17-7-1-2-8-18(17)24-15-13-23(14-16-24)11-5-6-12-25-19-9-3-4-10-20(19)27-21(25)26/h1-4,7-10H,5-6,11-16H2
InChIKeyWVLWRGOGIBEQPD-UHFFFAOYSA-N
XLogP3.34
TPSA41.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one (CID 59630106) is 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCCCN1CCN(c2ccccc2F)CC1.
What is the InChIKey of 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The InChIKey is WVLWRGOGIBEQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2/c22-17-7-1-2-8-18(17)24-15-13-23(14-16-24)11-5-6-12-25-19-9-3-4-10-20(19)27-21(25)26/h1-4,7-10H,5-6,11-16H2.
What are the key properties of 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one has a molecular weight of 369.44 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 59630106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).