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

C25H30FN3O2 — CID 123151945

IUPAC8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-[4-(methylamino)piperidin-1-yl]-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCNC1CCN(C2=CN3C(=O)C=C(c4ccc(OC)c(F)c4)C(C)CC=C3C=C2)CC1
InChIInChI=1S/C25H30FN3O2/c1-17-4-6-20-7-8-21(28-12-10-19(27-2)11-13-28)16-29(20)25(30)15-22(17)18-5-9-24(31-3)23(26)14-18/h5-9,14-17,19,27H,4,10-13H2,1-3H3
InChIKeyJGRSSNHEEMTCEG-UHFFFAOYSA-N
MW423.53 g/mol
LogP4.07
Rot. Bonds4

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

8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-[4-(methylamino)piperidin-1-yl]-9,10-dihydropyrido[1,2-a]azocin-6-one (PubChem CID 123151945) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is 8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-[4-(methylamino)piperidin-1-yl]-9,10-dihydropyrido[1,2-a]azocin-6-one.

Molecular Properties

Compound Name8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-[4-(methylamino)piperidin-1-yl]-9,10-dihydropyrido[1,2-a]azocin-6-one
PubChem CID123151945
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Name8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-[4-(methylamino)piperidin-1-yl]-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCNC1CCN(C2=CN3C(=O)C=C(c4ccc(OC)c(F)c4)C(C)CC=C3C=C2)CC1
InChIInChI=1S/C25H30FN3O2/c1-17-4-6-20-7-8-21(28-12-10-19(27-2)11-13-28)16-29(20)25(30)15-22(17)18-5-9-24(31-3)23(26)14-18/h5-9,14-17,19,27H,4,10-13H2,1-3H3
InChIKeyJGRSSNHEEMTCEG-UHFFFAOYSA-N
XLogP4.07
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.07
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-[4-(methylamino)piperidin-1-yl]-9,10-dihydropyrido[1,2-a]azocin-6-one?
The IUPAC name of 8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-[4-(methylamino)piperidin-1-yl]-9,10-dihydropyrido[1,2-a]azocin-6-one (CID 123151945) is 8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-[4-(methylamino)piperidin-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-[4-(methylamino)piperidin-1-yl]-9,10-dihydropyrido[1,2-a]azocin-6-one?
The canonical SMILES for 8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-[4-(methylamino)piperidin-1-yl]-9,10-dihydropyrido[1,2-a]azocin-6-one is CNC1CCN(C2=CN3C(=O)C=C(c4ccc(OC)c(F)c4)C(C)CC=C3C=C2)CC1.
What is the InChIKey of 8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-[4-(methylamino)piperidin-1-yl]-9,10-dihydropyrido[1,2-a]azocin-6-one?
The InChIKey is JGRSSNHEEMTCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O2/c1-17-4-6-20-7-8-21(28-12-10-19(27-2)11-13-28)16-29(20)25(30)15-22(17)18-5-9-24(31-3)23(26)14-18/h5-9,14-17,19,27H,4,10-13H2,1-3H3.
What are the key properties of 8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-[4-(methylamino)piperidin-1-yl]-9,10-dihydropyrido[1,2-a]azocin-6-one?
8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-[4-(methylamino)piperidin-1-yl]-9,10-dihydropyrido[1,2-a]azocin-6-one has a molecular weight of 423.53 g/mol, XLogP of 4.07, 4 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-[4-(methylamino)piperidin-1-yl]-9,10-dihydropyrido[1,2-a]azocin-6-one is sourced from PubChem (CID 123151945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).