tert-butyl (3S,4R)-3-(2-chloroacetyl)oxy-4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate

C29H37ClN6O5 — CID 131729896

About tert-butyl (3S,4R)-3-(2-chloroacetyl)oxy-4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate

tert-butyl (3S,4R)-3-(2-chloroacetyl)oxy-4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate (PubChem CID 131729896) has the molecular formula C29H37ClN6O5 and a molecular weight of 585.11 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(2-chloroacetyl)oxy-4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4R)-3-(2-chloroacetyl)oxy-4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate
• PubChem CID: 131729896
• Molecular Formula: C29H37ClN6O5
• Molecular Weight: 585.11 g/mol
• Exact Mass: 584.25
• IUPAC Name: tert-butyl (3S,4R)-3-(2-chloroacetyl)oxy-4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate
• SMILES: Cc1nc(-c2cn3c(n2)-c2ccc([C@H]4CCN(C(=O)OC(C)(C)C)C[C@H]4OC(=O)CCl)cc2OCC3)n(C(C)C)n1
• InChI: InChI=1S/C29H37ClN6O5/c1-17(2)36-27(31-18(3)33-36)22-15-34-11-12-39-23-13-19(7-8-21(23)26(34)32-22)20-9-10-35(28(38)41-29(4,5)6)16-24(20)40-25(37)14-30/h7-8,13,15,17,20,24H,9-12,14,16H2,1-6H3/t20-,24-/m1/s1
• InChIKey: MINUNTMMAVPCGQ-HYBUGGRVSA-N
• XLogP: 4.97
• TPSA: 113.60 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.11
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-(2-chloroacetyl)oxy-4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4R)-3-(2-chloroacetyl)oxy-4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate (CID 131729896) is tert-butyl (3S,4R)-3-(2-chloroacetyl)oxy-4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4R)-3-(2-chloroacetyl)oxy-4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4R)-3-(2-chloroacetyl)oxy-4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate is Cc1nc(-c2cn3c(n2)-c2ccc([C@H]4CCN(C(=O)OC(C)(C)C)C[C@H]4OC(=O)CCl)cc2OCC3)n(C(C)C)n1.

What is the InChIKey of tert-butyl (3S,4R)-3-(2-chloroacetyl)oxy-4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate?

The InChIKey is MINUNTMMAVPCGQ-HYBUGGRVSA-N. The full InChI is InChI=1S/C29H37ClN6O5/c1-17(2)36-27(31-18(3)33-36)22-15-34-11-12-39-23-13-19(7-8-21(23)26(34)32-22)20-9-10-35(28(38)41-29(4,5)6)16-24(20)40-25(37)14-30/h7-8,13,15,17,20,24H,9-12,14,16H2,1-6H3/t20-,24-/m1/s1.

What are the key properties of tert-butyl (3S,4R)-3-(2-chloroacetyl)oxy-4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate?

tert-butyl (3S,4R)-3-(2-chloroacetyl)oxy-4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate has a molecular weight of 585.11 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4R)-3-(2-chloroacetyl)oxy-4-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 131729896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).