9-amino-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-8-fluoro-3,4-dihydroacridin-1-one

C27H28FN3O — CID 57064614

IUPAC9-amino-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-8-fluoro-3,4-dihydroacridin-1-one
SMILESNc1c2c(nc3cccc(F)c13)CCC(=CCC1CCN(Cc3ccccc3)CC1)C2=O
InChIInChI=1S/C27H28FN3O/c28-21-7-4-8-22-24(21)26(29)25-23(30-22)12-11-20(27(25)32)10-9-18-13-15-31(16-14-18)17-19-5-2-1-3-6-19/h1-8,10,18H,9,11-17H2,(H2,29,30)
InChIKeyVVPMHYCXVCWJLU-UHFFFAOYSA-N
MW429.54 g/mol
LogP5.31
Rot. Bonds4

About 9-amino-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-8-fluoro-3,4-dihydroacridin-1-one

9-amino-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-8-fluoro-3,4-dihydroacridin-1-one (PubChem CID 57064614) has the molecular formula C27H28FN3O and a molecular weight of 429.54 g/mol. Its IUPAC name is 9-amino-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-8-fluoro-3,4-dihydroacridin-1-one.

Molecular Properties

Compound Name9-amino-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-8-fluoro-3,4-dihydroacridin-1-one
PubChem CID57064614
Molecular FormulaC27H28FN3O
Molecular Weight429.54 g/mol
Exact Mass429.22
IUPAC Name9-amino-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-8-fluoro-3,4-dihydroacridin-1-one
SMILESNc1c2c(nc3cccc(F)c13)CCC(=CCC1CCN(Cc3ccccc3)CC1)C2=O
InChIInChI=1S/C27H28FN3O/c28-21-7-4-8-22-24(21)26(29)25-23(30-22)12-11-20(27(25)32)10-9-18-13-15-31(16-14-18)17-19-5-2-1-3-6-19/h1-8,10,18H,9,11-17H2,(H2,29,30)
InChIKeyVVPMHYCXVCWJLU-UHFFFAOYSA-N
XLogP5.31
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1-benzylpiperidin-4-yl)ethylidene]-9-(methylamino)-3,4-dihydroacridin-1-one
CID 54293634
(2Z)-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-3H-inden-1-one
CID 10177034
2-(1-benzylpiperidin-4-yl)ethanamine;dihydrochloride
CID 17221509
1-benzyl-4-[(2-fluorophenyl)methyl]piperidine;hydrochloride
CID 71321687
(1-benzylpiperidin-4-yl)methanesulfonic acid
CID 150183274
[2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3,4-dihydro-2H-acridin-9-yl]-tert-butylcarbamic acid
CID 54534765
N-[2-(1-benzylpiperidin-4-yl)ethylideneamino]quinoline-2-carboxamide
CID 175113669
2-(1-benzylpiperidin-4-yl)-3-fluorobenzoic acid;2-fluorobenzoic acid
CID 67635602
(1R)-2-amino-1-(1-benzylpiperidin-4-yl)ethanol
CID 96813761
1-benzyl-4-(benzylsulfonylmethyl)piperidine
CID 18919882
5-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine
CID 67301914
(1-benzylpiperidin-4-yl)methanethiol
CID 88901626

Frequently Asked Questions

What is the IUPAC name of 9-amino-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-8-fluoro-3,4-dihydroacridin-1-one?
The IUPAC name of 9-amino-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-8-fluoro-3,4-dihydroacridin-1-one (CID 57064614) is 9-amino-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-8-fluoro-3,4-dihydroacridin-1-one.
What is the SMILES notation for 9-amino-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-8-fluoro-3,4-dihydroacridin-1-one?
The canonical SMILES for 9-amino-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-8-fluoro-3,4-dihydroacridin-1-one is Nc1c2c(nc3cccc(F)c13)CCC(=CCC1CCN(Cc3ccccc3)CC1)C2=O.
What is the InChIKey of 9-amino-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-8-fluoro-3,4-dihydroacridin-1-one?
The InChIKey is VVPMHYCXVCWJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O/c28-21-7-4-8-22-24(21)26(29)25-23(30-22)12-11-20(27(25)32)10-9-18-13-15-31(16-14-18)17-19-5-2-1-3-6-19/h1-8,10,18H,9,11-17H2,(H2,29,30).
What are the key properties of 9-amino-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-8-fluoro-3,4-dihydroacridin-1-one?
9-amino-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-8-fluoro-3,4-dihydroacridin-1-one has a molecular weight of 429.54 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-8-fluoro-3,4-dihydroacridin-1-one is sourced from PubChem (CID 57064614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).