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

C25H30FN3O3 — CID 123484253

IUPAC3-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCOc1ccc(C2=CC(=O)N3C=C(N4CC(O)C(N(C)C)C4)C=CC3=CCC2C)cc1F
InChIInChI=1S/C25H30FN3O3/c1-16-5-7-18-8-9-19(28-14-22(27(2)3)23(30)15-28)13-29(18)25(31)12-20(16)17-6-10-24(32-4)21(26)11-17/h6-13,16,22-23,30H,5,14-15H2,1-4H3
InChIKeyWYCNKRPHQHHPOP-UHFFFAOYSA-N
MW439.53 g/mol
LogP2.99
Rot. Bonds4

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

3-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one (PubChem CID 123484253) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is 3-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one.

Molecular Properties

Compound Name3-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
PubChem CID123484253
Molecular FormulaC25H30FN3O3
Molecular Weight439.53 g/mol
Exact Mass439.23
IUPAC Name3-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCOc1ccc(C2=CC(=O)N3C=C(N4CC(O)C(N(C)C)C4)C=CC3=CCC2C)cc1F
InChIInChI=1S/C25H30FN3O3/c1-16-5-7-18-8-9-19(28-14-22(27(2)3)23(30)15-28)13-29(18)25(31)12-20(16)17-6-10-24(32-4)21(26)11-17/h6-13,16,22-23,30H,5,14-15H2,1-4H3
InChIKeyWYCNKRPHQHHPOP-UHFFFAOYSA-N
XLogP2.99
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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)-3-[4-(dimethylamino)cyclohexen-1-yl]-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123342566
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
8-(3,4-dimethoxyphenyl)-9-methyl-3-(pyrrolidin-3-ylmethoxy)-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123738461
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
(5-chloro-2-methoxyphenyl)-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone
CID 91783571
7-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)pyrido[1,2-a]pyrimidin-4-one;7-[4-(dimethylamino)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)quinolizin-4-one;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methoxyphenyl)-7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[1,2-a]pyrimidin-4-one
CID 159898287
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672792
5-(3-fluoro-4-methoxyphenyl)-2-methyl-4H-pyrazol-3-one
CID 112694568
1-chloro-4-(3-fluoro-4-methoxyphenyl)-3,6-dihydro-2H-pyridine
CID 118221082

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The IUPAC name of 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) is 3-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one.
What is the SMILES notation for 3-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The canonical SMILES for 3-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one is COc1ccc(C2=CC(=O)N3C=C(N4CC(O)C(N(C)C)C4)C=CC3=CCC2C)cc1F.
What is the InChIKey of 3-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The InChIKey is WYCNKRPHQHHPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3/c1-16-5-7-18-8-9-19(28-14-22(27(2)3)23(30)15-28)13-29(18)25(31)12-20(16)17-6-10-24(32-4)21(26)11-17/h6-13,16,22-23,30H,5,14-15H2,1-4H3.
What are the key properties of 3-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one?
3-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one has a molecular weight of 439.53 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one is sourced from PubChem (CID 123484253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).