2-[4-[[9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]sulfonyl]piperidin-1-yl]-2-methylpropan-1-ol

C26H35FN6O4S — CID 66558598

About 2-[4-[[9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]sulfonyl]piperidin-1-yl]-2-methylpropan-1-ol

2-[4-[[9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]sulfonyl]piperidin-1-yl]-2-methylpropan-1-ol (PubChem CID 66558598) has the molecular formula C26H35FN6O4S and a molecular weight of 546.67 g/mol. Its IUPAC name is 2-[4-[[9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]sulfonyl]piperidin-1-yl]-2-methylpropan-1-ol.

Molecular Properties

• Compound Name: 2-[4-[[9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]sulfonyl]piperidin-1-yl]-2-methylpropan-1-ol
• PubChem CID: 66558598
• Molecular Formula: C26H35FN6O4S
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.24
• IUPAC Name: 2-[4-[[9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]sulfonyl]piperidin-1-yl]-2-methylpropan-1-ol
• SMILES: Cc1nc(-c2cn3c(n2)-c2cc(S(=O)(=O)C4CCN(C(C)(C)CO)CC4)c(F)cc2OCC3)n(C(C)C)n1
• InChI: InChI=1S/C26H35FN6O4S/c1-16(2)33-25(28-17(3)30-33)21-14-31-10-11-37-22-13-20(27)23(12-19(22)24(31)29-21)38(35,36)18-6-8-32(9-7-18)26(4,5)15-34/h12-14,16,18,34H,6-11,15H2,1-5H3
• InChIKey: FQUXYIYCUZQHGG-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 115.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]sulfonyl]piperidin-1-yl]-2-methylpropan-1-ol?

The IUPAC name of 2-[4-[[9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]sulfonyl]piperidin-1-yl]-2-methylpropan-1-ol (CID 66558598) is 2-[4-[[9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]sulfonyl]piperidin-1-yl]-2-methylpropan-1-ol.

What is the SMILES notation for 2-[4-[[9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]sulfonyl]piperidin-1-yl]-2-methylpropan-1-ol?

The canonical SMILES for 2-[4-[[9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]sulfonyl]piperidin-1-yl]-2-methylpropan-1-ol is Cc1nc(-c2cn3c(n2)-c2cc(S(=O)(=O)C4CCN(C(C)(C)CO)CC4)c(F)cc2OCC3)n(C(C)C)n1.

What is the InChIKey of 2-[4-[[9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]sulfonyl]piperidin-1-yl]-2-methylpropan-1-ol?

The InChIKey is FQUXYIYCUZQHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN6O4S/c1-16(2)33-25(28-17(3)30-33)21-14-31-10-11-37-22-13-20(27)23(12-19(22)24(31)29-21)38(35,36)18-6-8-32(9-7-18)26(4,5)15-34/h12-14,16,18,34H,6-11,15H2,1-5H3.

What are the key properties of 2-[4-[[9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]sulfonyl]piperidin-1-yl]-2-methylpropan-1-ol?

2-[4-[[9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]sulfonyl]piperidin-1-yl]-2-methylpropan-1-ol has a molecular weight of 546.67 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]sulfonyl]piperidin-1-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 66558598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).