(2E)-6-fluoro-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one

C22H23FN2O — CID 171618239

IUPAC(2E)-6-fluoro-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
SMILESCN1CCN(c2ccc(/C=C3\CCc4cc(F)ccc4C3=O)cc2)CC1
InChIInChI=1S/C22H23FN2O/c1-24-10-12-25(13-11-24)20-7-2-16(3-8-20)14-18-5-4-17-15-19(23)6-9-21(17)22(18)26/h2-3,6-9,14-15H,4-5,10-13H2,1H3/b18-14+
InChIKeyAIUSWAQCSSECIR-NBVRZTHBSA-N
MW350.44 g/mol
LogP3.79
Rot. Bonds2

About (2E)-6-fluoro-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one

(2E)-6-fluoro-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 171618239) has the molecular formula C22H23FN2O and a molecular weight of 350.44 g/mol. Its IUPAC name is (2E)-6-fluoro-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-6-fluoro-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID171618239
Molecular FormulaC22H23FN2O
Molecular Weight350.44 g/mol
Exact Mass350.18
IUPAC Name(2E)-6-fluoro-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
SMILESCN1CCN(c2ccc(/C=C3\CCc4cc(F)ccc4C3=O)cc2)CC1
InChIInChI=1S/C22H23FN2O/c1-24-10-12-25(13-11-24)20-7-2-16(3-8-20)14-18-5-4-17-15-19(23)6-9-21(17)22(18)26/h2-3,6-9,14-15H,4-5,10-13H2,1H3/b18-14+
InChIKeyAIUSWAQCSSECIR-NBVRZTHBSA-N
XLogP3.79
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-6-fluoro-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-6-fluoro-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-6-fluoro-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one (CID 171618239) is (2E)-6-fluoro-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-6-fluoro-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-6-fluoro-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one is CN1CCN(c2ccc(/C=C3\CCc4cc(F)ccc4C3=O)cc2)CC1.
What is the InChIKey of (2E)-6-fluoro-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is AIUSWAQCSSECIR-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H23FN2O/c1-24-10-12-25(13-11-24)20-7-2-16(3-8-20)14-18-5-4-17-15-19(23)6-9-21(17)22(18)26/h2-3,6-9,14-15H,4-5,10-13H2,1H3/b18-14+.
What are the key properties of (2E)-6-fluoro-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-6-fluoro-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 350.44 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-fluoro-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 171618239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).