[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

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).