(2S)-5-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C28H36FN3O5S — CID 170063046

About (2S)-5-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

(2S)-5-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 170063046) has the molecular formula C28H36FN3O5S and a molecular weight of 545.68 g/mol. Its IUPAC name is (2S)-5-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

• Compound Name: (2S)-5-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
• PubChem CID: 170063046
• Molecular Formula: C28H36FN3O5S
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.24
• IUPAC Name: (2S)-5-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
• SMILES: COC1CN(C2CCC([C@H]3COc4c(F)cc(C(=O)NCc5c(SC)cc(C)[nH]c5=O)c(C)c4O3)CC2)C1
• InChI: InChI=1S/C28H36FN3O5S/c1-15-9-24(38-4)21(28(34)31-15)11-30-27(33)20-10-22(29)26-25(16(20)2)37-23(14-36-26)17-5-7-18(8-6-17)32-12-19(13-32)35-3/h9-10,17-19,23H,5-8,11-14H2,1-4H3,(H,30,33)(H,31,34)/t17?,18?,23-/m1/s1
• InChIKey: XYCHTFMKOWRXIO-QPFKGPCDSA-N
• XLogP: 3.81
• TPSA: 92.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-5-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?

The IUPAC name of (2S)-5-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 170063046) is (2S)-5-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

What is the SMILES notation for (2S)-5-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?

The canonical SMILES for (2S)-5-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COC1CN(C2CCC([C@H]3COc4c(F)cc(C(=O)NCc5c(SC)cc(C)[nH]c5=O)c(C)c4O3)CC2)C1.

What is the InChIKey of (2S)-5-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?

The InChIKey is XYCHTFMKOWRXIO-QPFKGPCDSA-N. The full InChI is InChI=1S/C28H36FN3O5S/c1-15-9-24(38-4)21(28(34)31-15)11-30-27(33)20-10-22(29)26-25(16(20)2)37-23(14-36-26)17-5-7-18(8-6-17)32-12-19(13-32)35-3/h9-10,17-19,23H,5-8,11-14H2,1-4H3,(H,30,33)(H,31,34)/t17?,18?,23-/m1/s1.

What are the key properties of (2S)-5-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?

(2S)-5-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 545.68 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 170063046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).