[2-(7-acetyloxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-amino-3-(4-fluorophenyl)prop-2-enylidene]-methylazanium

C20H21FN3O2+ — CID 163479443

IUPAC[2-(7-acetyloxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-amino-3-(4-fluorophenyl)prop-2-enylidene]-methylazanium
SMILESC/[NH+]=C/C(=C(N)c1ccc(F)cc1)c1ccnc2c1CCC2OC(C)=O
InChIInChI=1S/C20H20FN3O2/c1-12(25)26-18-8-7-16-15(9-10-24-20(16)18)17(11-23-2)19(22)13-3-5-14(21)6-4-13/h3-6,9-11,18H,7-8,22H2,1-2H3/p+1
InChIKeyONBYQQDKCGDTBX-UHFFFAOYSA-O
MW354.41 g/mol
LogP1.38
Rot. Bonds4

About [2-(7-acetyloxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-amino-3-(4-fluorophenyl)prop-2-enylidene]-methylazanium

[2-(7-acetyloxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-amino-3-(4-fluorophenyl)prop-2-enylidene]-methylazanium (PubChem CID 163479443) has the molecular formula C20H21FN3O2+ and a molecular weight of 354.41 g/mol. Its IUPAC name is [2-(7-acetyloxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-amino-3-(4-fluorophenyl)prop-2-enylidene]-methylazanium.

Molecular Properties

Compound Name[2-(7-acetyloxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-amino-3-(4-fluorophenyl)prop-2-enylidene]-methylazanium
PubChem CID163479443
Molecular FormulaC20H21FN3O2+
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name[2-(7-acetyloxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-amino-3-(4-fluorophenyl)prop-2-enylidene]-methylazanium
SMILESC/[NH+]=C/C(=C(N)c1ccc(F)cc1)c1ccnc2c1CCC2OC(C)=O
InChIInChI=1S/C20H20FN3O2/c1-12(25)26-18-8-7-16-15(9-10-24-20(16)18)17(11-23-2)19(22)13-3-5-14(21)6-4-13/h3-6,9-11,18H,7-8,22H2,1-2H3/p+1
InChIKeyONBYQQDKCGDTBX-UHFFFAOYSA-O
XLogP1.38
TPSA79.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [2-(7-acetyloxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-amino-3-(4-fluorophenyl)prop-2-enylidene]-methylazanium 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

N-Desmethyldoxylamine
CID 135338
5H,6H,7H-cyclopenta(b)pyridin-7-yl acetate
CID 13153316
5H-Benzo(4,5)cyclohepta(1,2-b)pyridine, 5-(2-(dimethylamino)ethoxy)-, hydrogen maleate
CID 6433707
N,N-Didesmethyl-N-acetyldoxylamine
CID 602704
Phenyl-2-pyridylmethyl acetate
CID 315605
[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]methyl 2-(dimethylamino)acetate
CID 10114395
[5-[(4-Fluorophenyl)methylamino]-2-pyridinyl]methyl acetate
CID 53701678
[4-(4-Fluorophenyl)-2-pyridinyl]methyl 2,2-dimethylbutanoate
CID 54018860
3-(2,5-difluorophenyl)-2-[[(3S)-pyrrolidin-3-yl]oxymethyl]pyridine
CID 57831499
2-(2,4-difluorophenyl)-3-[[(3S)-pyrrolidin-3-yl]oxymethyl]pyridine
CID 57831502
[1-(4-Fluorophenyl)-2-(2-methyl-4-pyridinyl)ethyl] acetate
CID 60125576
[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate
CID 67971738

Frequently Asked Questions

What is the IUPAC name of [2-(7-acetyloxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-amino-3-(4-fluorophenyl)prop-2-enylidene]-methylazanium?
The IUPAC name of [2-(7-acetyloxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-amino-3-(4-fluorophenyl)prop-2-enylidene]-methylazanium (CID 163479443) is [2-(7-acetyloxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-amino-3-(4-fluorophenyl)prop-2-enylidene]-methylazanium.
What is the SMILES notation for [2-(7-acetyloxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-amino-3-(4-fluorophenyl)prop-2-enylidene]-methylazanium?
The canonical SMILES for [2-(7-acetyloxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-amino-3-(4-fluorophenyl)prop-2-enylidene]-methylazanium is C/[NH+]=C/C(=C(N)c1ccc(F)cc1)c1ccnc2c1CCC2OC(C)=O.
What is the InChIKey of [2-(7-acetyloxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-amino-3-(4-fluorophenyl)prop-2-enylidene]-methylazanium?
The InChIKey is ONBYQQDKCGDTBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20FN3O2/c1-12(25)26-18-8-7-16-15(9-10-24-20(16)18)17(11-23-2)19(22)13-3-5-14(21)6-4-13/h3-6,9-11,18H,7-8,22H2,1-2H3/p+1.
What are the key properties of [2-(7-acetyloxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-amino-3-(4-fluorophenyl)prop-2-enylidene]-methylazanium?
[2-(7-acetyloxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-amino-3-(4-fluorophenyl)prop-2-enylidene]-methylazanium has a molecular weight of 354.41 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-acetyloxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-3-amino-3-(4-fluorophenyl)prop-2-enylidene]-methylazanium is sourced from PubChem (CID 163479443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).