8-[3-(1,1-difluoro-2-methylprop-2-enyl)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one

C28H33F2N3O2 — CID 123552169

About 8-[3-(1,1-difluoro-2-methylprop-2-enyl)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one

8-[3-(1,1-difluoro-2-methylprop-2-enyl)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one (PubChem CID 123552169) has the molecular formula C28H33F2N3O2 and a molecular weight of 481.59 g/mol. Its IUPAC name is 8-[3-(1,1-difluoro-2-methylprop-2-enyl)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one.

Molecular Properties

• Compound Name: 8-[3-(1,1-difluoro-2-methylprop-2-enyl)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
• PubChem CID: 123552169
• Molecular Formula: C28H33F2N3O2
• Molecular Weight: 481.59 g/mol
• Exact Mass: 481.25
• IUPAC Name: 8-[3-(1,1-difluoro-2-methylprop-2-enyl)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
• SMILES: C=C(C)C(F)(F)c1cc(C2=CC(=O)N3C=C(N4CCNC(C)C4)C=CC3=CCC2C)ccc1OC
• InChI: InChI=1S/C28H33F2N3O2/c1-18(2)28(29,30)25-14-21(7-11-26(25)35-5)24-15-27(34)33-17-23(32-13-12-31-20(4)16-32)10-9-22(33)8-6-19(24)3/h7-11,14-15,17,19-20,31H,1,6,12-13,16H2,2-5H3
• InChIKey: MNFBDNPDFLSDBI-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.59
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3-(1,1-difluoro-2-methylprop-2-enyl)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one?

The IUPAC name of 8-[3-(1,1-difluoro-2-methylprop-2-enyl)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one (CID 123552169) is 8-[3-(1,1-difluoro-2-methylprop-2-enyl)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one.

What is the SMILES notation for 8-[3-(1,1-difluoro-2-methylprop-2-enyl)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one?

The canonical SMILES for 8-[3-(1,1-difluoro-2-methylprop-2-enyl)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one is C=C(C)C(F)(F)c1cc(C2=CC(=O)N3C=C(N4CCNC(C)C4)C=CC3=CCC2C)ccc1OC.

What is the InChIKey of 8-[3-(1,1-difluoro-2-methylprop-2-enyl)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one?

The InChIKey is MNFBDNPDFLSDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O2/c1-18(2)28(29,30)25-14-21(7-11-26(25)35-5)24-15-27(34)33-17-23(32-13-12-31-20(4)16-32)10-9-22(33)8-6-19(24)3/h7-11,14-15,17,19-20,31H,1,6,12-13,16H2,2-5H3.

What are the key properties of 8-[3-(1,1-difluoro-2-methylprop-2-enyl)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one?

8-[3-(1,1-difluoro-2-methylprop-2-enyl)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one has a molecular weight of 481.59 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(1,1-difluoro-2-methylprop-2-enyl)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one is sourced from PubChem (CID 123552169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).