8-(4-ethoxy-3-fluorophenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one

C24H28FN3O2 — CID 123830016

IUPAC8-(4-ethoxy-3-fluorophenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCCOc1ccc(C2=CC(=O)N3C=C(N4CCNCC4)C=CC3=CCC2C)cc1F
InChIInChI=1S/C24H28FN3O2/c1-3-30-23-9-5-18(14-22(23)25)21-15-24(29)28-16-20(27-12-10-26-11-13-27)8-7-19(28)6-4-17(21)2/h5-9,14-17,26H,3-4,10-13H2,1-2H3
InChIKeyNXQZLMXSSGPRQZ-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.68
Rot. Bonds4

About 8-(4-ethoxy-3-fluorophenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one

8-(4-ethoxy-3-fluorophenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one (PubChem CID 123830016) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 8-(4-ethoxy-3-fluorophenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one.

Molecular Properties

Compound Name8-(4-ethoxy-3-fluorophenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one
PubChem CID123830016
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name8-(4-ethoxy-3-fluorophenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCCOc1ccc(C2=CC(=O)N3C=C(N4CCNCC4)C=CC3=CCC2C)cc1F
InChIInChI=1S/C24H28FN3O2/c1-3-30-23-9-5-18(14-22(23)25)21-15-24(29)28-16-20(27-12-10-26-11-13-27)8-7-19(28)6-4-17(21)2/h5-9,14-17,26H,3-4,10-13H2,1-2H3
InChIKeyNXQZLMXSSGPRQZ-UHFFFAOYSA-N
XLogP3.68
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-(4-ethoxy-3-fluorophenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one 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 8-(4-ethoxy-3-fluorophenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The IUPAC name of 8-(4-ethoxy-3-fluorophenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one (CID 123830016) is 8-(4-ethoxy-3-fluorophenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one.
What is the SMILES notation for 8-(4-ethoxy-3-fluorophenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The canonical SMILES for 8-(4-ethoxy-3-fluorophenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one is CCOc1ccc(C2=CC(=O)N3C=C(N4CCNCC4)C=CC3=CCC2C)cc1F.
What is the InChIKey of 8-(4-ethoxy-3-fluorophenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The InChIKey is NXQZLMXSSGPRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-3-30-23-9-5-18(14-22(23)25)21-15-24(29)28-16-20(27-12-10-26-11-13-27)8-7-19(28)6-4-17(21)2/h5-9,14-17,26H,3-4,10-13H2,1-2H3.
What are the key properties of 8-(4-ethoxy-3-fluorophenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one?
8-(4-ethoxy-3-fluorophenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one has a molecular weight of 409.51 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-ethoxy-3-fluorophenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one is sourced from PubChem (CID 123830016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).