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

C21H22FN3O2 — CID 173382347

IUPAC[4-[1-(4-fluorophenyl)-1-(methylamino)-3-methyliminoprop-1-en-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate
SMILESC/N=C/C(=C(NC)c1ccc(F)cc1)c1ccnc2c1CCC2OC(C)=O
InChIInChI=1S/C21H22FN3O2/c1-13(26)27-19-9-8-17-16(10-11-25-21(17)19)18(12-23-2)20(24-3)14-4-6-15(22)7-5-14/h4-7,10-12,19,24H,8-9H2,1-3H3/b20-18?,23-12+
InChIKeyZNPCYIFQOVATFL-JXJRVUCKSA-N
MW367.42 g/mol
LogP3.56
Rot. Bonds5

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

[4-[1-(4-fluorophenyl)-1-(methylamino)-3-methyliminoprop-1-en-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate (PubChem CID 173382347) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is [4-[1-(4-fluorophenyl)-1-(methylamino)-3-methyliminoprop-1-en-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate.

Molecular Properties

Compound Name[4-[1-(4-fluorophenyl)-1-(methylamino)-3-methyliminoprop-1-en-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate
PubChem CID173382347
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name[4-[1-(4-fluorophenyl)-1-(methylamino)-3-methyliminoprop-1-en-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate
SMILESC/N=C/C(=C(NC)c1ccc(F)cc1)c1ccnc2c1CCC2OC(C)=O
InChIInChI=1S/C21H22FN3O2/c1-13(26)27-19-9-8-17-16(10-11-25-21(17)19)18(12-23-2)20(24-3)14-4-6-15(22)7-5-14/h4-7,10-12,19,24H,8-9H2,1-3H3/b20-18?,23-12+
InChIKeyZNPCYIFQOVATFL-JXJRVUCKSA-N
XLogP3.56
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.56
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-(4-fluorophenyl)-1-(methylamino)-3-methyliminoprop-1-en-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate?
The IUPAC name of [4-[1-(4-fluorophenyl)-1-(methylamino)-3-methyliminoprop-1-en-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate (CID 173382347) is [4-[1-(4-fluorophenyl)-1-(methylamino)-3-methyliminoprop-1-en-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate.
What is the SMILES notation for [4-[1-(4-fluorophenyl)-1-(methylamino)-3-methyliminoprop-1-en-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate?
The canonical SMILES for [4-[1-(4-fluorophenyl)-1-(methylamino)-3-methyliminoprop-1-en-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate is C/N=C/C(=C(NC)c1ccc(F)cc1)c1ccnc2c1CCC2OC(C)=O.
What is the InChIKey of [4-[1-(4-fluorophenyl)-1-(methylamino)-3-methyliminoprop-1-en-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate?
The InChIKey is ZNPCYIFQOVATFL-JXJRVUCKSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-13(26)27-19-9-8-17-16(10-11-25-21(17)19)18(12-23-2)20(24-3)14-4-6-15(22)7-5-14/h4-7,10-12,19,24H,8-9H2,1-3H3/b20-18?,23-12+.
What are the key properties of [4-[1-(4-fluorophenyl)-1-(methylamino)-3-methyliminoprop-1-en-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate?
[4-[1-(4-fluorophenyl)-1-(methylamino)-3-methyliminoprop-1-en-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate has a molecular weight of 367.42 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-fluorophenyl)-1-(methylamino)-3-methyliminoprop-1-en-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate is sourced from PubChem (CID 173382347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).