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

C24H30FN3O2 — CID 123345868

IUPAC3-[2-aminopropyl(ethyl)amino]-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCCN(CC(C)N)C1=CN2C(=O)C=C(c3ccc(OC)c(F)c3)C(C)CC=C2C=C1
InChIInChI=1S/C24H30FN3O2/c1-5-27(14-17(3)26)20-10-9-19-8-6-16(2)21(13-24(29)28(19)15-20)18-7-11-23(30-4)22(25)12-18/h7-13,15-17H,5-6,14,26H2,1-4H3
InChIKeyIEOLOGLAGVZAEW-UHFFFAOYSA-N
MW411.52 g/mol
LogP4.05
Rot. Bonds6

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

3-[2-aminopropyl(ethyl)amino]-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one (PubChem CID 123345868) has the molecular formula C24H30FN3O2 and a molecular weight of 411.52 g/mol. Its IUPAC name is 3-[2-aminopropyl(ethyl)amino]-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one.

Molecular Properties

Compound Name3-[2-aminopropyl(ethyl)amino]-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
PubChem CID123345868
Molecular FormulaC24H30FN3O2
Molecular Weight411.52 g/mol
Exact Mass411.23
IUPAC Name3-[2-aminopropyl(ethyl)amino]-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCCN(CC(C)N)C1=CN2C(=O)C=C(c3ccc(OC)c(F)c3)C(C)CC=C2C=C1
InChIInChI=1S/C24H30FN3O2/c1-5-27(14-17(3)26)20-10-9-19-8-6-16(2)21(13-24(29)28(19)15-20)18-7-11-23(30-4)22(25)12-18/h7-13,15-17H,5-6,14,26H2,1-4H3
InChIKeyIEOLOGLAGVZAEW-UHFFFAOYSA-N
XLogP4.05
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-aminopropyl(ethyl)amino]-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The IUPAC name of 3-[2-aminopropyl(ethyl)amino]-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one (CID 123345868) is 3-[2-aminopropyl(ethyl)amino]-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one.
What is the SMILES notation for 3-[2-aminopropyl(ethyl)amino]-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The canonical SMILES for 3-[2-aminopropyl(ethyl)amino]-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one is CCN(CC(C)N)C1=CN2C(=O)C=C(c3ccc(OC)c(F)c3)C(C)CC=C2C=C1.
What is the InChIKey of 3-[2-aminopropyl(ethyl)amino]-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The InChIKey is IEOLOGLAGVZAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O2/c1-5-27(14-17(3)26)20-10-9-19-8-6-16(2)21(13-24(29)28(19)15-20)18-7-11-23(30-4)22(25)12-18/h7-13,15-17H,5-6,14,26H2,1-4H3.
What are the key properties of 3-[2-aminopropyl(ethyl)amino]-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one?
3-[2-aminopropyl(ethyl)amino]-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one has a molecular weight of 411.52 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-aminopropyl(ethyl)amino]-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one is sourced from PubChem (CID 123345868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).