[4-[1-amino-1-(4-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate

C20H20FN3O2 — CID 163479444

IUPAC[4-[1-amino-1-(4-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate
SMILESC/N=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/b19-17?,23-11+
InChIKeyONBYQQDKCGDTBX-OIKFEPETSA-N
MW353.40 g/mol
LogP3.30
Rot. Bonds4

About [4-[1-amino-1-(4-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate

[4-[1-amino-1-(4-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate (PubChem CID 163479444) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is [4-[1-amino-1-(4-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate.

Molecular Properties

Compound Name[4-[1-amino-1-(4-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate
PubChem CID163479444
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name[4-[1-amino-1-(4-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate
SMILESC/N=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/b19-17?,23-11+
InChIKeyONBYQQDKCGDTBX-OIKFEPETSA-N
XLogP3.30
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1-amino-1-(4-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate?
The IUPAC name of [4-[1-amino-1-(4-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate (CID 163479444) is [4-[1-amino-1-(4-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate.
What is the SMILES notation for [4-[1-amino-1-(4-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate?
The canonical SMILES for [4-[1-amino-1-(4-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate is C/N=C/C(=C(N)c1ccc(F)cc1)c1ccnc2c1CCC2OC(C)=O.
What is the InChIKey of [4-[1-amino-1-(4-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate?
The InChIKey is ONBYQQDKCGDTBX-OIKFEPETSA-N. 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/b19-17?,23-11+.
What are the key properties of [4-[1-amino-1-(4-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate?
[4-[1-amino-1-(4-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate has a molecular weight of 353.40 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-amino-1-(4-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate is sourced from PubChem (CID 163479444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).