[7-[[[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] ethyl carbonate

C32H42N2O8 — CID 68974981

About [7-[[[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] ethyl carbonate

[7-[[[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] ethyl carbonate (PubChem CID 68974981) has the molecular formula C32H42N2O8 and a molecular weight of 582.69 g/mol. Its IUPAC name is [7-[[[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] ethyl carbonate.

Molecular Properties

• Compound Name: [7-[[[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] ethyl carbonate
• PubChem CID: 68974981
• Molecular Formula: C32H42N2O8
• Molecular Weight: 582.69 g/mol
• Exact Mass: 582.29
• IUPAC Name: [7-[[[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] ethyl carbonate
• SMILES: CCOC(=O)Oc1ccc2c(c1)CC2CN(CCC(=O)N1CCc2cc(OC)c(OC)cc2CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H42N2O8/c1-7-40-31(37)41-25-8-9-26-23(17-25)16-24(26)20-34(30(36)42-32(2,3)4)15-12-29(35)33-13-10-21-18-27(38-5)28(39-6)19-22(21)11-14-33/h8-9,17-19,24H,7,10-16,20H2,1-6H3
• InChIKey: LADMAFRBKTUBIW-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 103.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.69
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[[[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] ethyl carbonate?

The IUPAC name of [7-[[[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] ethyl carbonate (CID 68974981) is [7-[[[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] ethyl carbonate.

What is the SMILES notation for [7-[[[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] ethyl carbonate?

The canonical SMILES for [7-[[[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] ethyl carbonate is CCOC(=O)Oc1ccc2c(c1)CC2CN(CCC(=O)N1CCc2cc(OC)c(OC)cc2CC1)C(=O)OC(C)(C)C.

What is the InChIKey of [7-[[[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] ethyl carbonate?

The InChIKey is LADMAFRBKTUBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O8/c1-7-40-31(37)41-25-8-9-26-23(17-25)16-24(26)20-34(30(36)42-32(2,3)4)15-12-29(35)33-13-10-21-18-27(38-5)28(39-6)19-22(21)11-14-33/h8-9,17-19,24H,7,10-16,20H2,1-6H3.

What are the key properties of [7-[[[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] ethyl carbonate?

[7-[[[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] ethyl carbonate has a molecular weight of 582.69 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[[[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] ethyl carbonate is sourced from PubChem (CID 68974981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).