1-[4-[[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone

C26H37N3O2 — CID 29088212

About 1-[4-[[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone

1-[4-[[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 29088212) has the molecular formula C26H37N3O2 and a molecular weight of 423.60 g/mol. Its IUPAC name is 1-[4-[[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
• PubChem CID: 29088212
• Molecular Formula: C26H37N3O2
• Molecular Weight: 423.60 g/mol
• Exact Mass: 423.29
• IUPAC Name: 1-[4-[[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(Cc2ccc3c(c2)CN(CC2=CC[C@H]4C[C@@H]2C4(C)C)CCO3)CC1
• InChI: InChI=1S/C26H37N3O2/c1-19(30)29-10-8-27(9-11-29)16-20-4-7-25-22(14-20)18-28(12-13-31-25)17-21-5-6-23-15-24(21)26(23,2)3/h4-5,7,14,23-24H,6,8-13,15-18H2,1-3H3/t23-,24-/m0/s1
• InChIKey: OBTIDFSBXSMDHQ-ZEQRLZLVSA-N
• XLogP: 3.54
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.60
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone (CID 29088212) is 1-[4-[[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2ccc3c(c2)CN(CC2=CC[C@H]4C[C@@H]2C4(C)C)CCO3)CC1.

What is the InChIKey of 1-[4-[[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone?

The InChIKey is OBTIDFSBXSMDHQ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H37N3O2/c1-19(30)29-10-8-27(9-11-29)16-20-4-7-25-22(14-20)18-28(12-13-31-25)17-21-5-6-23-15-24(21)26(23,2)3/h4-5,7,14,23-24H,6,8-13,15-18H2,1-3H3/t23-,24-/m0/s1.

What are the key properties of 1-[4-[[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone?

1-[4-[[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 423.60 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 29088212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).