2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one

C22H25FN2O3 — CID 4903399

IUPAC2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
SMILESCc1c(C(=O)N2CCN(c3ccccc3F)CC2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C22H25FN2O3/c1-14-19-17(26)12-22(2,3)13-18(19)28-20(14)21(27)25-10-8-24(9-11-25)16-7-5-4-6-15(16)23/h4-7H,8-13H2,1-3H3
InChIKeyZTUZUWOYKCMNKB-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.84
Rot. Bonds2

About 2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one

2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one (PubChem CID 4903399) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is 2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one.

Molecular Properties

Compound Name2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
PubChem CID4903399
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
SMILESCc1c(C(=O)N2CCN(c3ccccc3F)CC2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C22H25FN2O3/c1-14-19-17(26)12-22(2,3)13-18(19)28-20(14)21(27)25-10-8-24(9-11-25)16-7-5-4-6-15(16)23/h4-7H,8-13H2,1-3H3
InChIKeyZTUZUWOYKCMNKB-UHFFFAOYSA-N
XLogP3.84
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one?
The IUPAC name of 2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one (CID 4903399) is 2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one.
What is the SMILES notation for 2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one?
The canonical SMILES for 2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one is Cc1c(C(=O)N2CCN(c3ccccc3F)CC2)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one?
The InChIKey is ZTUZUWOYKCMNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-14-19-17(26)12-22(2,3)13-18(19)28-20(14)21(27)25-10-8-24(9-11-25)16-7-5-4-6-15(16)23/h4-7H,8-13H2,1-3H3.
What are the key properties of 2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one?
2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one has a molecular weight of 384.45 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one is sourced from PubChem (CID 4903399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).