methyl (2R)-1-[[4-[(E)-2-methylbut-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate

C22H32N2O3 — CID 26349455

About methyl (2R)-1-[[4-[(E)-2-methylbut-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate

methyl (2R)-1-[[4-[(E)-2-methylbut-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate (PubChem CID 26349455) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is methyl (2R)-1-[[4-[(E)-2-methylbut-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R)-1-[[4-[(E)-2-methylbut-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate
• PubChem CID: 26349455
• Molecular Formula: C22H32N2O3
• Molecular Weight: 372.51 g/mol
• Exact Mass: 372.24
• IUPAC Name: methyl (2R)-1-[[4-[(E)-2-methylbut-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate
• SMILES: C/C=C(\C)CN1CCOc2ccc(CN3CCCC[C@@H]3C(=O)OC)cc2C1
• InChI: InChI=1S/C22H32N2O3/c1-4-17(2)14-23-11-12-27-21-9-8-18(13-19(21)16-23)15-24-10-6-5-7-20(24)22(25)26-3/h4,8-9,13,20H,5-7,10-12,14-16H2,1-3H3/b17-4+/t20-/m1/s1
• InChIKey: YSOSCPZIGRWHAB-XPBVWTEKSA-N
• XLogP: 3.37
• TPSA: 42.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.51
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[[4-[(E)-2-methylbut-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate?

The IUPAC name of methyl (2R)-1-[[4-[(E)-2-methylbut-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate (CID 26349455) is methyl (2R)-1-[[4-[(E)-2-methylbut-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate.

What is the SMILES notation for methyl (2R)-1-[[4-[(E)-2-methylbut-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate?

The canonical SMILES for methyl (2R)-1-[[4-[(E)-2-methylbut-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate is C/C=C(\C)CN1CCOc2ccc(CN3CCCC[C@@H]3C(=O)OC)cc2C1.

What is the InChIKey of methyl (2R)-1-[[4-[(E)-2-methylbut-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate?

The InChIKey is YSOSCPZIGRWHAB-XPBVWTEKSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-4-17(2)14-23-11-12-27-21-9-8-18(13-19(21)16-23)15-24-10-6-5-7-20(24)22(25)26-3/h4,8-9,13,20H,5-7,10-12,14-16H2,1-3H3/b17-4+/t20-/m1/s1.

What are the key properties of methyl (2R)-1-[[4-[(E)-2-methylbut-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate?

methyl (2R)-1-[[4-[(E)-2-methylbut-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate has a molecular weight of 372.51 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-1-[[4-[(E)-2-methylbut-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate is sourced from PubChem (CID 26349455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).