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

C25H29F2N3O3 — CID 123181368

IUPAC8-[3-(difluoromethoxy)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCOc1ccc(C2=CC(=O)N3C=C(N4CCNC(C)C4)C=CC3=CCC2C)cc1OC(F)F
InChIInChI=1S/C25H29F2N3O3/c1-16-4-6-19-7-8-20(29-11-10-28-17(2)14-29)15-30(19)24(31)13-21(16)18-5-9-22(32-3)23(12-18)33-25(26)27/h5-9,12-13,15-17,25,28H,4,10-11,14H2,1-3H3
InChIKeyHUPZBRGBMXMFIT-UHFFFAOYSA-N
MW457.52 g/mol
LogP4.14
Rot. Bonds5

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

8-[3-(difluoromethoxy)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one (PubChem CID 123181368) has the molecular formula C25H29F2N3O3 and a molecular weight of 457.52 g/mol. Its IUPAC name is 8-[3-(difluoromethoxy)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one.

Molecular Properties

Compound Name8-[3-(difluoromethoxy)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
PubChem CID123181368
Molecular FormulaC25H29F2N3O3
Molecular Weight457.52 g/mol
Exact Mass457.22
IUPAC Name8-[3-(difluoromethoxy)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCOc1ccc(C2=CC(=O)N3C=C(N4CCNC(C)C4)C=CC3=CCC2C)cc1OC(F)F
InChIInChI=1S/C25H29F2N3O3/c1-16-4-6-19-7-8-20(29-11-10-28-17(2)14-29)15-30(19)24(31)13-21(16)18-5-9-22(32-3)23(12-18)33-25(26)27/h5-9,12-13,15-17,25,28H,4,10-11,14H2,1-3H3
InChIKeyHUPZBRGBMXMFIT-UHFFFAOYSA-N
XLogP4.14
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(4-ethoxy-3-fluorophenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123830016
8-(3,4-dimethoxyphenyl)-9-methyl-3-(pyrrolidin-3-ylmethoxy)-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123738461
8-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)cyclohexen-1-yl]-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123342566
9-methyl-8-(4-methylimidazol-1-yl)-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123165326
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-methylpiperazine
CID 65416136
8-(3,4-dimethoxyphenyl)-3-[4-(2-hydroxyethylamino)piperidin-1-yl]-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123710536
9-methyl-3-piperazin-1-yl-8-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123920499
2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
CID 144885373
8-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-3-[4-(2-methoxyethyl)piperazin-1-yl]-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123883919
8-[(9Z)-2,3-dimethyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123332255
(3R)-1-(3-ethyl-4-methoxyphenyl)-3-methylpiperazine
CID 70274970

Frequently Asked Questions

What is the IUPAC name of 8-[3-(difluoromethoxy)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one?
The IUPAC name of 8-[3-(difluoromethoxy)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one (CID 123181368) is 8-[3-(difluoromethoxy)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one.
What is the SMILES notation for 8-[3-(difluoromethoxy)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one?
The canonical SMILES for 8-[3-(difluoromethoxy)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one is COc1ccc(C2=CC(=O)N3C=C(N4CCNC(C)C4)C=CC3=CCC2C)cc1OC(F)F.
What is the InChIKey of 8-[3-(difluoromethoxy)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one?
The InChIKey is HUPZBRGBMXMFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O3/c1-16-4-6-19-7-8-20(29-11-10-28-17(2)14-29)15-30(19)24(31)13-21(16)18-5-9-22(32-3)23(12-18)33-25(26)27/h5-9,12-13,15-17,25,28H,4,10-11,14H2,1-3H3.
What are the key properties of 8-[3-(difluoromethoxy)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one?
8-[3-(difluoromethoxy)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one has a molecular weight of 457.52 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(difluoromethoxy)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one is sourced from PubChem (CID 123181368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).