[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone

C15H17ClFN3O2 — CID 2962184

IUPAC[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2CC(c3c(F)cccc3Cl)=NO2)CC1
InChIInChI=1S/C15H17ClFN3O2/c1-19-5-7-20(8-6-19)15(21)13-9-12(18-22-13)14-10(16)3-2-4-11(14)17/h2-4,13H,5-9H2,1H3
InChIKeyZZXVFLBULNNLCU-UHFFFAOYSA-N
MW325.77 g/mol
LogP1.75
Rot. Bonds2

About [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone

[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 2962184) has the molecular formula C15H17ClFN3O2 and a molecular weight of 325.77 g/mol. Its IUPAC name is [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID2962184
Molecular FormulaC15H17ClFN3O2
Molecular Weight325.77 g/mol
Exact Mass325.10
IUPAC Name[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2CC(c3c(F)cccc3Cl)=NO2)CC1
InChIInChI=1S/C15H17ClFN3O2/c1-19-5-7-20(8-6-19)15(21)13-9-12(18-22-13)14-10(16)3-2-4-11(14)17/h2-4,13H,5-9H2,1H3
InChIKeyZZXVFLBULNNLCU-UHFFFAOYSA-N
XLogP1.75
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 2962184) is [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)C2CC(c3c(F)cccc3Cl)=NO2)CC1.
What is the InChIKey of [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is ZZXVFLBULNNLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O2/c1-19-5-7-20(8-6-19)15(21)13-9-12(18-22-13)14-10(16)3-2-4-11(14)17/h2-4,13H,5-9H2,1H3.
What are the key properties of [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 325.77 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 2962184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).