3-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one

C27H32FN3O2 — CID 123426058

IUPAC3-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCCN1CC2CN(C3=CN4C(=O)C=C(c5ccc(OC)c(F)c5)C(C)CC=C4C=C3)CC2C1
InChIInChI=1S/C27H32FN3O2/c1-4-29-13-20-15-30(16-21(20)14-29)23-9-8-22-7-5-18(2)24(12-27(32)31(22)17-23)19-6-10-26(33-3)25(28)11-19/h6-12,17-18,20-21H,4-5,13-16H2,1-3H3
InChIKeyYSOGYCCQHUVNDK-UHFFFAOYSA-N
MW449.57 g/mol
LogP4.26
Rot. Bonds4

About 3-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one

3-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one (PubChem CID 123426058) has the molecular formula C27H32FN3O2 and a molecular weight of 449.57 g/mol. Its IUPAC name is 3-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one.

Molecular Properties

Compound Name3-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
PubChem CID123426058
Molecular FormulaC27H32FN3O2
Molecular Weight449.57 g/mol
Exact Mass449.25
IUPAC Name3-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCCN1CC2CN(C3=CN4C(=O)C=C(c5ccc(OC)c(F)c5)C(C)CC=C4C=C3)CC2C1
InChIInChI=1S/C27H32FN3O2/c1-4-29-13-20-15-30(16-21(20)14-29)23-9-8-22-7-5-18(2)24(12-27(32)31(22)17-23)19-6-10-26(33-3)25(28)11-19/h6-12,17-18,20-21H,4-5,13-16H2,1-3H3
InChIKeyYSOGYCCQHUVNDK-UHFFFAOYSA-N
XLogP4.26
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one with MolForge

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Related Compounds

3-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123484253
8-(4-ethoxy-3-fluorophenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123830016
8-[3-(difluoromethoxy)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123181368
8-(3,4-dimethoxyphenyl)-9-methyl-3-(1,2,3,6-tetrahydropyridin-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123498856
7-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
CID 142362190
1-ethyl-4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazine
CID 39730317
5-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60916050
3-[(3-fluoro-4-methoxyphenyl)methoxy]-1-(4-methylphenyl)sulfonylazetidine
CID 53089890
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672792
2-fluoro-1-methoxy-4-[(6S)-6-methoxycyclohexen-1-yl]benzene
CID 134965036
5-(3-fluoro-4-methoxyphenyl)-2-methyl-4H-pyrazol-3-one
CID 112694568
(2R,6R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-2,6-dimethylmorpholine
CID 94825759

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The IUPAC name of 3-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one (CID 123426058) is 3-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one.
What is the SMILES notation for 3-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The canonical SMILES for 3-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one is CCN1CC2CN(C3=CN4C(=O)C=C(c5ccc(OC)c(F)c5)C(C)CC=C4C=C3)CC2C1.
What is the InChIKey of 3-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The InChIKey is YSOGYCCQHUVNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O2/c1-4-29-13-20-15-30(16-21(20)14-29)23-9-8-22-7-5-18(2)24(12-27(32)31(22)17-23)19-6-10-26(33-3)25(28)11-19/h6-12,17-18,20-21H,4-5,13-16H2,1-3H3.
What are the key properties of 3-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one?
3-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one has a molecular weight of 449.57 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one is sourced from PubChem (CID 123426058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).