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

C23H26FN3O2 — CID 123362283

IUPAC3-(3-fluoro-4-methoxyphenyl)-9-methyl-8-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCOc1ccc(C2=CN3C(=O)C=C(N4CCNCC4)C(C)CC=C3C=C2)cc1F
InChIInChI=1S/C23H26FN3O2/c1-16-3-6-19-7-4-18(17-5-8-22(29-2)20(24)13-17)15-27(19)23(28)14-21(16)26-11-9-25-10-12-26/h4-8,13-16,25H,3,9-12H2,1-2H3
InChIKeyIDJHECVQUZAIAH-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.29
Rot. Bonds3

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

3-(3-fluoro-4-methoxyphenyl)-9-methyl-8-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one (PubChem CID 123362283) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-9-methyl-8-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyphenyl)-9-methyl-8-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one
PubChem CID123362283
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name3-(3-fluoro-4-methoxyphenyl)-9-methyl-8-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCOc1ccc(C2=CN3C(=O)C=C(N4CCNCC4)C(C)CC=C3C=C2)cc1F
InChIInChI=1S/C23H26FN3O2/c1-16-3-6-19-7-4-18(17-5-8-22(29-2)20(24)13-17)15-27(19)23(28)14-21(16)26-11-9-25-10-12-26/h4-8,13-16,25H,3,9-12H2,1-2H3
InChIKeyIDJHECVQUZAIAH-UHFFFAOYSA-N
XLogP3.29
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-9-methyl-8-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-9-methyl-8-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one (CID 123362283) is 3-(3-fluoro-4-methoxyphenyl)-9-methyl-8-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one.
What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)-9-methyl-8-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)-9-methyl-8-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one is COc1ccc(C2=CN3C(=O)C=C(N4CCNCC4)C(C)CC=C3C=C2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-9-methyl-8-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The InChIKey is IDJHECVQUZAIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2/c1-16-3-6-19-7-4-18(17-5-8-22(29-2)20(24)13-17)15-27(19)23(28)14-21(16)26-11-9-25-10-12-26/h4-8,13-16,25H,3,9-12H2,1-2H3.
What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-9-methyl-8-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one?
3-(3-fluoro-4-methoxyphenyl)-9-methyl-8-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one has a molecular weight of 395.48 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methoxyphenyl)-9-methyl-8-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one is sourced from PubChem (CID 123362283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).