[4-(2-fluorophenyl)piperazin-1-yl]-(4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl)methanone

C22H26FN3O3 — CID 4976086

IUPAC[4-(2-fluorophenyl)piperazin-1-yl]-(4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCN(c3ccccc3F)CC2)oc2c1C(=NO)CC(C)(C)C2
InChIInChI=1S/C22H26FN3O3/c1-14-19-16(24-28)12-22(2,3)13-18(19)29-20(14)21(27)26-10-8-25(9-11-26)17-7-5-4-6-15(17)23/h4-7,28H,8-13H2,1-3H3
InChIKeyHBRHRGAUMLKZHV-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.84
Rot. Bonds2

About [4-(2-fluorophenyl)piperazin-1-yl]-(4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl)methanone

[4-(2-fluorophenyl)piperazin-1-yl]-(4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl)methanone (PubChem CID 4976086) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is [4-(2-fluorophenyl)piperazin-1-yl]-(4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-fluorophenyl)piperazin-1-yl]-(4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl)methanone
PubChem CID4976086
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name[4-(2-fluorophenyl)piperazin-1-yl]-(4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCN(c3ccccc3F)CC2)oc2c1C(=NO)CC(C)(C)C2
InChIInChI=1S/C22H26FN3O3/c1-14-19-16(24-28)12-22(2,3)13-18(19)29-20(14)21(27)26-10-8-25(9-11-26)17-7-5-4-6-15(17)23/h4-7,28H,8-13H2,1-3H3
InChIKeyHBRHRGAUMLKZHV-UHFFFAOYSA-N
XLogP3.84
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-(4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl)methanone?
The IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-(4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl)methanone (CID 4976086) is [4-(2-fluorophenyl)piperazin-1-yl]-(4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [4-(2-fluorophenyl)piperazin-1-yl]-(4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl)methanone?
The canonical SMILES for [4-(2-fluorophenyl)piperazin-1-yl]-(4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl)methanone is Cc1c(C(=O)N2CCN(c3ccccc3F)CC2)oc2c1C(=NO)CC(C)(C)C2.
What is the InChIKey of [4-(2-fluorophenyl)piperazin-1-yl]-(4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl)methanone?
The InChIKey is HBRHRGAUMLKZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-14-19-16(24-28)12-22(2,3)13-18(19)29-20(14)21(27)26-10-8-25(9-11-26)17-7-5-4-6-15(17)23/h4-7,28H,8-13H2,1-3H3.
What are the key properties of [4-(2-fluorophenyl)piperazin-1-yl]-(4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl)methanone?
[4-(2-fluorophenyl)piperazin-1-yl]-(4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl)methanone has a molecular weight of 399.47 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)piperazin-1-yl]-(4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 4976086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).