(2E)-6-(4-ethylpiperazin-1-yl)-2-[(5-fluoro-2-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride

C22H25ClFN3O — CID 176909733

IUPAC(2E)-6-(4-ethylpiperazin-1-yl)-2-[(5-fluoro-2-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride
SMILESCCN1CCN(c2ccc3c(c2)CC/C(=C\c2ccc(F)cn2)C3=O)CC1.Cl
InChIInChI=1S/C22H24FN3O.ClH/c1-2-25-9-11-26(12-10-25)20-7-8-21-16(14-20)3-4-17(22(21)27)13-19-6-5-18(23)15-24-19;/h5-8,13-15H,2-4,9-12H2,1H3;1H/b17-13+;
InChIKeyJHKMMXYIKFJXAQ-IWSIBTJSSA-N
MW401.91 g/mol
LogP4.00
Rot. Bonds3

About (2E)-6-(4-ethylpiperazin-1-yl)-2-[(5-fluoro-2-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride

(2E)-6-(4-ethylpiperazin-1-yl)-2-[(5-fluoro-2-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride (PubChem CID 176909733) has the molecular formula C22H25ClFN3O and a molecular weight of 401.91 g/mol. Its IUPAC name is (2E)-6-(4-ethylpiperazin-1-yl)-2-[(5-fluoro-2-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride.

Molecular Properties

Compound Name(2E)-6-(4-ethylpiperazin-1-yl)-2-[(5-fluoro-2-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride
PubChem CID176909733
Molecular FormulaC22H25ClFN3O
Molecular Weight401.91 g/mol
Exact Mass401.17
IUPAC Name(2E)-6-(4-ethylpiperazin-1-yl)-2-[(5-fluoro-2-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride
SMILESCCN1CCN(c2ccc3c(c2)CC/C(=C\c2ccc(F)cn2)C3=O)CC1.Cl
InChIInChI=1S/C22H24FN3O.ClH/c1-2-25-9-11-26(12-10-25)20-7-8-21-16(14-20)3-4-17(22(21)27)13-19-6-5-18(23)15-24-19;/h5-8,13-15H,2-4,9-12H2,1H3;1H/b17-13+;
InChIKeyJHKMMXYIKFJXAQ-IWSIBTJSSA-N
XLogP4.00
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.91
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-6-(4-ethylpiperazin-1-yl)-2-[(5-fluoro-2-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

(2E)-6-(4-ethylpiperazin-1-yl)-2-[(2-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride
CID 176909787
(2E)-6-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
CID 178159399
(2E)-6-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 176909761
6-hydroxy-2-[(4-piperidin-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 72684500
1-ethyl-4-(3-fluoro-4-isocyanatophenyl)piperazine
CID 169355749
2-(4-ethylpiperazin-1-yl)-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-4-one
CID 3900496
N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-fluoro-2-methylbenzenesulfonamide
CID 112981649
(1R)-1-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]propan-1-amine
CID 113355072
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-fluorophenyl)propanamide
CID 36565619
[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 109154708
5-(4-ethylpiperazin-1-yl)-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 50782098
sodium 4-(4-ethylpiperazin-1-yl)benzenethiolate
CID 163265369

Frequently Asked Questions

What is the IUPAC name of (2E)-6-(4-ethylpiperazin-1-yl)-2-[(5-fluoro-2-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride?
The IUPAC name of (2E)-6-(4-ethylpiperazin-1-yl)-2-[(5-fluoro-2-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride (CID 176909733) is (2E)-6-(4-ethylpiperazin-1-yl)-2-[(5-fluoro-2-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride.
What is the SMILES notation for (2E)-6-(4-ethylpiperazin-1-yl)-2-[(5-fluoro-2-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride?
The canonical SMILES for (2E)-6-(4-ethylpiperazin-1-yl)-2-[(5-fluoro-2-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride is CCN1CCN(c2ccc3c(c2)CC/C(=C\c2ccc(F)cn2)C3=O)CC1.Cl.
What is the InChIKey of (2E)-6-(4-ethylpiperazin-1-yl)-2-[(5-fluoro-2-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride?
The InChIKey is JHKMMXYIKFJXAQ-IWSIBTJSSA-N. The full InChI is InChI=1S/C22H24FN3O.ClH/c1-2-25-9-11-26(12-10-25)20-7-8-21-16(14-20)3-4-17(22(21)27)13-19-6-5-18(23)15-24-19;/h5-8,13-15H,2-4,9-12H2,1H3;1H/b17-13+;.
What are the key properties of (2E)-6-(4-ethylpiperazin-1-yl)-2-[(5-fluoro-2-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride?
(2E)-6-(4-ethylpiperazin-1-yl)-2-[(5-fluoro-2-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride has a molecular weight of 401.91 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-(4-ethylpiperazin-1-yl)-2-[(5-fluoro-2-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride is sourced from PubChem (CID 176909733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).