2-[[4-(2-fluorophenyl)piperazin-1-yl]methylidene]indene-1,3-dione

C20H17FN2O2 — CID 3585896

IUPAC2-[[4-(2-fluorophenyl)piperazin-1-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=CN2CCN(c3ccccc3F)CC2)C(=O)c2ccccc21
InChIInChI=1S/C20H17FN2O2/c21-17-7-3-4-8-18(17)23-11-9-22(10-12-23)13-16-19(24)14-5-1-2-6-15(14)20(16)25/h1-8,13H,9-12H2
InChIKeyLETORNXBOYISJD-UHFFFAOYSA-N
MW336.37 g/mol
LogP2.91
Rot. Bonds2

About 2-[[4-(2-fluorophenyl)piperazin-1-yl]methylidene]indene-1,3-dione

2-[[4-(2-fluorophenyl)piperazin-1-yl]methylidene]indene-1,3-dione (PubChem CID 3585896) has the molecular formula C20H17FN2O2 and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-[[4-(2-fluorophenyl)piperazin-1-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[4-(2-fluorophenyl)piperazin-1-yl]methylidene]indene-1,3-dione
PubChem CID3585896
Molecular FormulaC20H17FN2O2
Molecular Weight336.37 g/mol
Exact Mass336.13
IUPAC Name2-[[4-(2-fluorophenyl)piperazin-1-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=CN2CCN(c3ccccc3F)CC2)C(=O)c2ccccc21
InChIInChI=1S/C20H17FN2O2/c21-17-7-3-4-8-18(17)23-11-9-22(10-12-23)13-16-19(24)14-5-1-2-6-15(14)20(16)25/h1-8,13H,9-12H2
InChIKeyLETORNXBOYISJD-UHFFFAOYSA-N
XLogP2.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorophenyl)pyrrolidin-3-one
CID 23052790
3-[(4-phenylpiperazin-1-yl)methylidene]chromene-2,4-dione
CID 4165268
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2,3-dihydrochromen-4-one
CID 59178057
methyl 3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enoate
CID 79896494
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107023626
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 108521142
6-[4-(2-fluorophenyl)piperazin-1-yl]-3-methylpyrimidin-4-one
CID 171334290
N-benzhydryl-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 108867571
(2R)-1-chloro-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1476125
(2S)-1-chloro-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1476124
2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine;dihydrochloride
CID 174610452
N-butan-2-yl-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 4069653

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methylidene]indene-1,3-dione (CID 3585896) is 2-[[4-(2-fluorophenyl)piperazin-1-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[4-(2-fluorophenyl)piperazin-1-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[4-(2-fluorophenyl)piperazin-1-yl]methylidene]indene-1,3-dione is O=C1C(=CN2CCN(c3ccccc3F)CC2)C(=O)c2ccccc21.
What is the InChIKey of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methylidene]indene-1,3-dione?
The InChIKey is LETORNXBOYISJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O2/c21-17-7-3-4-8-18(17)23-11-9-22(10-12-23)13-16-19(24)14-5-1-2-6-15(14)20(16)25/h1-8,13H,9-12H2.
What are the key properties of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methylidene]indene-1,3-dione?
2-[[4-(2-fluorophenyl)piperazin-1-yl]methylidene]indene-1,3-dione has a molecular weight of 336.37 g/mol, XLogP of 2.91, 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)piperazin-1-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 3585896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).