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

C26H32FN3O2 — CID 123686158

IUPAC8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-[4-(methylaminomethyl)piperidin-1-yl]-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCNCC1CCN(C2=CN3C(=O)C=C(c4ccc(OC)c(F)c4)C(C)CC=C3C=C2)CC1
InChIInChI=1S/C26H32FN3O2/c1-18-4-6-21-7-8-22(29-12-10-19(11-13-29)16-28-2)17-30(21)26(31)15-23(18)20-5-9-25(32-3)24(27)14-20/h5-9,14-15,17-19,28H,4,10-13,16H2,1-3H3
InChIKeyFMIYUAXLNXMUKH-UHFFFAOYSA-N
MW437.56 g/mol
LogP4.31
Rot. Bonds5

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

8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-[4-(methylaminomethyl)piperidin-1-yl]-9,10-dihydropyrido[1,2-a]azocin-6-one (PubChem CID 123686158) has the molecular formula C26H32FN3O2 and a molecular weight of 437.56 g/mol. Its IUPAC name is 8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-[4-(methylaminomethyl)piperidin-1-yl]-9,10-dihydropyrido[1,2-a]azocin-6-one.

Molecular Properties

Compound Name8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-[4-(methylaminomethyl)piperidin-1-yl]-9,10-dihydropyrido[1,2-a]azocin-6-one
PubChem CID123686158
Molecular FormulaC26H32FN3O2
Molecular Weight437.56 g/mol
Exact Mass437.25
IUPAC Name8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-[4-(methylaminomethyl)piperidin-1-yl]-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCNCC1CCN(C2=CN3C(=O)C=C(c4ccc(OC)c(F)c4)C(C)CC=C3C=C2)CC1
InChIInChI=1S/C26H32FN3O2/c1-18-4-6-21-7-8-22(29-12-10-19(11-13-29)16-28-2)17-30(21)26(31)15-23(18)20-5-9-25(32-3)24(27)14-20/h5-9,14-15,17-19,28H,4,10-13,16H2,1-3H3
InChIKeyFMIYUAXLNXMUKH-UHFFFAOYSA-N
XLogP4.31
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 54.31
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-(methylaminomethyl)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-(methylaminomethyl)piperidin-1-yl]-9,10-dihydropyrido[1,2-a]azocin-6-one (CID 123686158) is 8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-[4-(methylaminomethyl)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-(methylaminomethyl)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-(methylaminomethyl)piperidin-1-yl]-9,10-dihydropyrido[1,2-a]azocin-6-one is CNCC1CCN(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-(methylaminomethyl)piperidin-1-yl]-9,10-dihydropyrido[1,2-a]azocin-6-one?
The InChIKey is FMIYUAXLNXMUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O2/c1-18-4-6-21-7-8-22(29-12-10-19(11-13-29)16-28-2)17-30(21)26(31)15-23(18)20-5-9-25(32-3)24(27)14-20/h5-9,14-15,17-19,28H,4,10-13,16H2,1-3H3.
What are the key properties of 8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-[4-(methylaminomethyl)piperidin-1-yl]-9,10-dihydropyrido[1,2-a]azocin-6-one?
8-(3-fluoro-4-methoxyphenyl)-9-methyl-3-[4-(methylaminomethyl)piperidin-1-yl]-9,10-dihydropyrido[1,2-a]azocin-6-one has a molecular weight of 437.56 g/mol, XLogP of 4.31, 5 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-(methylaminomethyl)piperidin-1-yl]-9,10-dihydropyrido[1,2-a]azocin-6-one is sourced from PubChem (CID 123686158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).