1-[2-(2,4-difluoro-3,5-dimethoxybenzoyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

C27H28F3N5O5 — CID 171677548

About 1-[2-(2,4-difluoro-3,5-dimethoxybenzoyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

1-[2-(2,4-difluoro-3,5-dimethoxybenzoyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 171677548) has the molecular formula C27H28F3N5O5 and a molecular weight of 559.55 g/mol. Its IUPAC name is 1-[2-(2,4-difluoro-3,5-dimethoxybenzoyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2-(2,4-difluoro-3,5-dimethoxybenzoyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• PubChem CID: 171677548
• Molecular Formula: C27H28F3N5O5
• Molecular Weight: 559.55 g/mol
• Exact Mass: 559.20
• IUPAC Name: 1-[2-(2,4-difluoro-3,5-dimethoxybenzoyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• SMILES: COc1cc(C(=O)N2CCN3CCN(C(=O)CCc4nc(-c5ccc(F)cc5)no4)CC3C2)c(F)c(OC)c1F
• InChI: InChI=1S/C27H28F3N5O5/c1-38-20-13-19(23(29)25(39-2)24(20)30)27(37)35-12-10-33-9-11-34(14-18(33)15-35)22(36)8-7-21-31-26(32-40-21)16-3-5-17(28)6-4-16/h3-6,13,18H,7-12,14-15H2,1-2H3
• InChIKey: WWSUJKJAJRTLKK-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 101.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.55
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluoro-3,5-dimethoxybenzoyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?

The IUPAC name of 1-[2-(2,4-difluoro-3,5-dimethoxybenzoyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (CID 171677548) is 1-[2-(2,4-difluoro-3,5-dimethoxybenzoyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

What is the SMILES notation for 1-[2-(2,4-difluoro-3,5-dimethoxybenzoyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?

The canonical SMILES for 1-[2-(2,4-difluoro-3,5-dimethoxybenzoyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is COc1cc(C(=O)N2CCN3CCN(C(=O)CCc4nc(-c5ccc(F)cc5)no4)CC3C2)c(F)c(OC)c1F.

What is the InChIKey of 1-[2-(2,4-difluoro-3,5-dimethoxybenzoyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?

The InChIKey is WWSUJKJAJRTLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O5/c1-38-20-13-19(23(29)25(39-2)24(20)30)27(37)35-12-10-33-9-11-34(14-18(33)15-35)22(36)8-7-21-31-26(32-40-21)16-3-5-17(28)6-4-16/h3-6,13,18H,7-12,14-15H2,1-2H3.

What are the key properties of 1-[2-(2,4-difluoro-3,5-dimethoxybenzoyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?

1-[2-(2,4-difluoro-3,5-dimethoxybenzoyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 559.55 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,4-difluoro-3,5-dimethoxybenzoyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 171677548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).