[8-(2,6-difluoro-3,5-dimethoxyphenyl)quinoxalin-5-yl] N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]carbamate

C27H26F2N6O4 — CID 118322110

About [8-(2,6-difluoro-3,5-dimethoxyphenyl)quinoxalin-5-yl] N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]carbamate

[8-(2,6-difluoro-3,5-dimethoxyphenyl)quinoxalin-5-yl] N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]carbamate (PubChem CID 118322110) has the molecular formula C27H26F2N6O4 and a molecular weight of 536.54 g/mol. Its IUPAC name is [8-(2,6-difluoro-3,5-dimethoxyphenyl)quinoxalin-5-yl] N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: [8-(2,6-difluoro-3,5-dimethoxyphenyl)quinoxalin-5-yl] N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]carbamate
• PubChem CID: 118322110
• Molecular Formula: C27H26F2N6O4
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.20
• IUPAC Name: [8-(2,6-difluoro-3,5-dimethoxyphenyl)quinoxalin-5-yl] N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]carbamate
• SMILES: COc1cc(OC)c(F)c(-c2ccc(OC(=O)Nc3ccc(CN4CCNCC4)cn3)c3nccnc23)c1F
• InChI: InChI=1S/C27H26F2N6O4/c1-37-19-13-20(38-2)24(29)22(23(19)28)17-4-5-18(26-25(17)31-7-8-32-26)39-27(36)34-21-6-3-16(14-33-21)15-35-11-9-30-10-12-35/h3-8,13-14,30H,9-12,15H2,1-2H3,(H,33,34,36)
• InChIKey: ZYYPOQNKSWMWHE-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 110.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [8-(2,6-difluoro-3,5-dimethoxyphenyl)quinoxalin-5-yl] N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]carbamate?

The IUPAC name of [8-(2,6-difluoro-3,5-dimethoxyphenyl)quinoxalin-5-yl] N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]carbamate (CID 118322110) is [8-(2,6-difluoro-3,5-dimethoxyphenyl)quinoxalin-5-yl] N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]carbamate.

What is the SMILES notation for [8-(2,6-difluoro-3,5-dimethoxyphenyl)quinoxalin-5-yl] N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]carbamate?

The canonical SMILES for [8-(2,6-difluoro-3,5-dimethoxyphenyl)quinoxalin-5-yl] N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]carbamate is COc1cc(OC)c(F)c(-c2ccc(OC(=O)Nc3ccc(CN4CCNCC4)cn3)c3nccnc23)c1F.

What is the InChIKey of [8-(2,6-difluoro-3,5-dimethoxyphenyl)quinoxalin-5-yl] N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]carbamate?

The InChIKey is ZYYPOQNKSWMWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O4/c1-37-19-13-20(38-2)24(29)22(23(19)28)17-4-5-18(26-25(17)31-7-8-32-26)39-27(36)34-21-6-3-16(14-33-21)15-35-11-9-30-10-12-35/h3-8,13-14,30H,9-12,15H2,1-2H3,(H,33,34,36).

What are the key properties of [8-(2,6-difluoro-3,5-dimethoxyphenyl)quinoxalin-5-yl] N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]carbamate?

[8-(2,6-difluoro-3,5-dimethoxyphenyl)quinoxalin-5-yl] N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]carbamate has a molecular weight of 536.54 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(2,6-difluoro-3,5-dimethoxyphenyl)quinoxalin-5-yl] N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 118322110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).