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

C23H26FN3O2 — CID 123270186

IUPAC8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCOc1ccc(C2=CC(=O)N3C=C(N4CCNCC4)C=CC3=CCC2C)cc1F
InChIInChI=1S/C23H26FN3O2/c1-16-3-5-18-6-7-19(26-11-9-25-10-12-26)15-27(18)23(28)14-20(16)17-4-8-22(29-2)21(24)13-17/h4-8,13-16,25H,3,9-12H2,1-2H3
InChIKeyQUIYNRHFJFDCHY-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.29
Rot. Bonds3

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

8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one (PubChem CID 123270186) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is 8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one.

Molecular Properties

Compound Name8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one
PubChem CID123270186
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCOc1ccc(C2=CC(=O)N3C=C(N4CCNCC4)C=CC3=CCC2C)cc1F
InChIInChI=1S/C23H26FN3O2/c1-16-3-5-18-6-7-19(26-11-9-25-10-12-26)15-27(18)23(28)14-20(16)17-4-8-22(29-2)21(24)13-17/h4-8,13-16,25H,3,9-12H2,1-2H3
InChIKeyQUIYNRHFJFDCHY-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 8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The IUPAC name of 8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one (CID 123270186) is 8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one.
What is the SMILES notation for 8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The canonical SMILES for 8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one is COc1ccc(C2=CC(=O)N3C=C(N4CCNCC4)C=CC3=CCC2C)cc1F.
What is the InChIKey of 8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The InChIKey is QUIYNRHFJFDCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2/c1-16-3-5-18-6-7-19(26-11-9-25-10-12-26)15-27(18)23(28)14-20(16)17-4-8-22(29-2)21(24)13-17/h4-8,13-16,25H,3,9-12H2,1-2H3.
What are the key properties of 8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one?
8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-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 8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one is sourced from PubChem (CID 123270186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).