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

C23H26ClFN2O — CID 176909787

IUPAC(2E)-6-(4-ethylpiperazin-1-yl)-2-[(2-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride
SMILESCCN1CCN(c2ccc3c(c2)CC/C(=C\c2ccccc2F)C3=O)CC1.Cl
InChIInChI=1S/C23H25FN2O.ClH/c1-2-25-11-13-26(14-12-25)20-9-10-21-17(16-20)7-8-19(23(21)27)15-18-5-3-4-6-22(18)24;/h3-6,9-10,15-16H,2,7-8,11-14H2,1H3;1H/b19-15+;
InChIKeyAJGZBXKWNNHSSJ-QTCZRQAZSA-N
MW400.93 g/mol
LogP4.60
Rot. Bonds3

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

(2E)-6-(4-ethylpiperazin-1-yl)-2-[(2-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride (PubChem CID 176909787) has the molecular formula C23H26ClFN2O and a molecular weight of 400.93 g/mol. Its IUPAC name is (2E)-6-(4-ethylpiperazin-1-yl)-2-[(2-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride.

Molecular Properties

Compound Name(2E)-6-(4-ethylpiperazin-1-yl)-2-[(2-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride
PubChem CID176909787
Molecular FormulaC23H26ClFN2O
Molecular Weight400.93 g/mol
Exact Mass400.17
IUPAC Name(2E)-6-(4-ethylpiperazin-1-yl)-2-[(2-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride
SMILESCCN1CCN(c2ccc3c(c2)CC/C(=C\c2ccccc2F)C3=O)CC1.Cl
InChIInChI=1S/C23H25FN2O.ClH/c1-2-25-11-13-26(14-12-25)20-9-10-21-17(16-20)7-8-19(23(21)27)15-18-5-3-4-6-22(18)24;/h3-6,9-10,15-16H,2,7-8,11-14H2,1H3;1H/b19-15+;
InChIKeyAJGZBXKWNNHSSJ-QTCZRQAZSA-N
XLogP4.60
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-6-(4-ethylpiperazin-1-yl)-2-[(5-fluoro-2-pyridinyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride
CID 176909733
(2E)-6-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 176909761
(2E)-6-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
CID 178159399
(2E)-6-methoxy-2-(naphthalen-1-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 134848209
1-ethyl-4-(3-fluoro-4-isocyanatophenyl)piperazine
CID 169355749
(2Z)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 6219066
6-hydroxy-2-[(4-piperidin-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 72684500
3-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1235744
1-ethyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-4-one
CID 1283569
2-[(2-fluorophenyl)methylidene]-6-hydroxy-3H-inden-1-one
CID 175148022
(2Z)-2-[(2-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 6925418
3-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1H-pyridin-2-one
CID 139088081

Frequently Asked Questions

What is the IUPAC name of (2E)-6-(4-ethylpiperazin-1-yl)-2-[(2-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride?
The IUPAC name of (2E)-6-(4-ethylpiperazin-1-yl)-2-[(2-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride (CID 176909787) is (2E)-6-(4-ethylpiperazin-1-yl)-2-[(2-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride.
What is the SMILES notation for (2E)-6-(4-ethylpiperazin-1-yl)-2-[(2-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride?
The canonical SMILES for (2E)-6-(4-ethylpiperazin-1-yl)-2-[(2-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride is CCN1CCN(c2ccc3c(c2)CC/C(=C\c2ccccc2F)C3=O)CC1.Cl.
What is the InChIKey of (2E)-6-(4-ethylpiperazin-1-yl)-2-[(2-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride?
The InChIKey is AJGZBXKWNNHSSJ-QTCZRQAZSA-N. The full InChI is InChI=1S/C23H25FN2O.ClH/c1-2-25-11-13-26(14-12-25)20-9-10-21-17(16-20)7-8-19(23(21)27)15-18-5-3-4-6-22(18)24;/h3-6,9-10,15-16H,2,7-8,11-14H2,1H3;1H/b19-15+;.
What are the key properties of (2E)-6-(4-ethylpiperazin-1-yl)-2-[(2-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride?
(2E)-6-(4-ethylpiperazin-1-yl)-2-[(2-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride has a molecular weight of 400.93 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-(4-ethylpiperazin-1-yl)-2-[(2-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one;hydrochloride is sourced from PubChem (CID 176909787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).