8-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide

C27H25ClFN5O5S — CID 59292924

About 8-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide

8-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide (PubChem CID 59292924) has the molecular formula C27H25ClFN5O5S and a molecular weight of 586.05 g/mol. Its IUPAC name is 8-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide.

Molecular Properties

• Compound Name: 8-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide
• PubChem CID: 59292924
• Molecular Formula: C27H25ClFN5O5S
• Molecular Weight: 586.05 g/mol
• Exact Mass: 585.12
• IUPAC Name: 8-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide
• SMILES: COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(CN4CCS(=O)(=O)CC4)cn3)c3nccnc23)c1F
• InChI: InChI=1S/C27H25ClFN5O5S/c1-38-19-13-20(39-2)24(29)22(23(19)28)17-4-5-18(26-25(17)30-7-8-31-26)27(35)33-21-6-3-16(14-32-21)15-34-9-11-40(36,37)12-10-34/h3-8,13-14H,9-12,15H2,1-2H3,(H,32,33,35)
• InChIKey: QACRCCSWMAUPPQ-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 123.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.05
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide?

The IUPAC name of 8-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide (CID 59292924) is 8-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide.

What is the SMILES notation for 8-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide?

The canonical SMILES for 8-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide is COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(CN4CCS(=O)(=O)CC4)cn3)c3nccnc23)c1F.

What is the InChIKey of 8-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide?

The InChIKey is QACRCCSWMAUPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O5S/c1-38-19-13-20(39-2)24(29)22(23(19)28)17-4-5-18(26-25(17)30-7-8-31-26)27(35)33-21-6-3-16(14-32-21)15-34-9-11-40(36,37)12-10-34/h3-8,13-14H,9-12,15H2,1-2H3,(H,32,33,35).

What are the key properties of 8-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide?

8-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide has a molecular weight of 586.05 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide is sourced from PubChem (CID 59292924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).