8-(3,5-difluoro-4-methoxyphenyl)-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one

C24H27F2N3O2 — CID 123637253

IUPAC8-(3,5-difluoro-4-methoxyphenyl)-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCOc1c(F)cc(C2=CC(=O)N3C=C(N4CCNC(C)C4)C=CC3=CCC2C)cc1F
InChIInChI=1S/C24H27F2N3O2/c1-15-4-5-18-6-7-19(28-9-8-27-16(2)13-28)14-29(18)23(30)12-20(15)17-10-21(25)24(31-3)22(26)11-17/h5-7,10-12,14-16,27H,4,8-9,13H2,1-3H3
InChIKeyNDFOLIWXWPLKLW-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.81
Rot. Bonds3

About 8-(3,5-difluoro-4-methoxyphenyl)-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one

8-(3,5-difluoro-4-methoxyphenyl)-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one (PubChem CID 123637253) has the molecular formula C24H27F2N3O2 and a molecular weight of 427.50 g/mol. Its IUPAC name is 8-(3,5-difluoro-4-methoxyphenyl)-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one.

Molecular Properties

Compound Name8-(3,5-difluoro-4-methoxyphenyl)-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
PubChem CID123637253
Molecular FormulaC24H27F2N3O2
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name8-(3,5-difluoro-4-methoxyphenyl)-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCOc1c(F)cc(C2=CC(=O)N3C=C(N4CCNC(C)C4)C=CC3=CCC2C)cc1F
InChIInChI=1S/C24H27F2N3O2/c1-15-4-5-18-6-7-19(28-9-8-27-16(2)13-28)14-29(18)23(30)12-20(15)17-10-21(25)24(31-3)22(26)11-17/h5-7,10-12,14-16,27H,4,8-9,13H2,1-3H3
InChIKeyNDFOLIWXWPLKLW-UHFFFAOYSA-N
XLogP3.81
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(3,5-difluoro-4-methoxyphenyl)-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one?
The IUPAC name of 8-(3,5-difluoro-4-methoxyphenyl)-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one (CID 123637253) is 8-(3,5-difluoro-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-(3,5-difluoro-4-methoxyphenyl)-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one?
The canonical SMILES for 8-(3,5-difluoro-4-methoxyphenyl)-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one is COc1c(F)cc(C2=CC(=O)N3C=C(N4CCNC(C)C4)C=CC3=CCC2C)cc1F.
What is the InChIKey of 8-(3,5-difluoro-4-methoxyphenyl)-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one?
The InChIKey is NDFOLIWXWPLKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O2/c1-15-4-5-18-6-7-19(28-9-8-27-16(2)13-28)14-29(18)23(30)12-20(15)17-10-21(25)24(31-3)22(26)11-17/h5-7,10-12,14-16,27H,4,8-9,13H2,1-3H3.
What are the key properties of 8-(3,5-difluoro-4-methoxyphenyl)-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one?
8-(3,5-difluoro-4-methoxyphenyl)-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one has a molecular weight of 427.50 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-difluoro-4-methoxyphenyl)-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one is sourced from PubChem (CID 123637253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).