2-[[7-[[[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]amino]methyl]-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]-N-methylacetamide

C27H35N3O5 — CID 68971897

About 2-[[7-[[[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]amino]methyl]-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]-N-methylacetamide

2-[[7-[[[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]amino]methyl]-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]-N-methylacetamide (PubChem CID 68971897) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is 2-[[7-[[[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]amino]methyl]-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[[7-[[[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]amino]methyl]-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]-N-methylacetamide
• PubChem CID: 68971897
• Molecular Formula: C27H35N3O5
• Molecular Weight: 481.59 g/mol
• Exact Mass: 481.26
• IUPAC Name: 2-[[7-[[[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]amino]methyl]-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]-N-methylacetamide
• SMILES: CNC(=O)COc1ccc2c(c1)CC2CNCCC(=O)N1CCc2cc(OC)c(OC)cc2CC1
• InChI: InChI=1S/C27H35N3O5/c1-28-26(31)17-35-22-4-5-23-20(13-22)12-21(23)16-29-9-6-27(32)30-10-7-18-14-24(33-2)25(34-3)15-19(18)8-11-30/h4-5,13-15,21,29H,6-12,16-17H2,1-3H3,(H,28,31)
• InChIKey: NRVQHTPGCRJNQO-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.59
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[7-[[[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]amino]methyl]-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]-N-methylacetamide (CID 68971897) is 2-[[7-[[[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]amino]methyl]-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]-N-methylacetamide.

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

The canonical SMILES for 2-[[7-[[[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]amino]methyl]-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]-N-methylacetamide is CNC(=O)COc1ccc2c(c1)CC2CNCCC(=O)N1CCc2cc(OC)c(OC)cc2CC1.

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

The InChIKey is NRVQHTPGCRJNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5/c1-28-26(31)17-35-22-4-5-23-20(13-22)12-21(23)16-29-9-6-27(32)30-10-7-18-14-24(33-2)25(34-3)15-19(18)8-11-30/h4-5,13-15,21,29H,6-12,16-17H2,1-3H3,(H,28,31).

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

2-[[7-[[[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]amino]methyl]-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]-N-methylacetamide has a molecular weight of 481.59 g/mol, XLogP of 2.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[[[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-oxopropyl]amino]methyl]-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]-N-methylacetamide is sourced from PubChem (CID 68971897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).