[6-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-methyl-3-[[3-[2-(methylamino)-2-oxoethoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-6-oxohexan-2-yl] carbamate

C32H43N3O7 — CID 150231024

About [6-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-methyl-3-[[3-[2-(methylamino)-2-oxoethoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-6-oxohexan-2-yl] carbamate

[6-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-methyl-3-[[3-[2-(methylamino)-2-oxoethoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-6-oxohexan-2-yl] carbamate (PubChem CID 150231024) has the molecular formula C32H43N3O7 and a molecular weight of 581.71 g/mol. Its IUPAC name is [6-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-methyl-3-[[3-[2-(methylamino)-2-oxoethoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-6-oxohexan-2-yl] carbamate.

Molecular Properties

• Compound Name: [6-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-methyl-3-[[3-[2-(methylamino)-2-oxoethoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-6-oxohexan-2-yl] carbamate
• PubChem CID: 150231024
• Molecular Formula: C32H43N3O7
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.31
• IUPAC Name: [6-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-methyl-3-[[3-[2-(methylamino)-2-oxoethoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-6-oxohexan-2-yl] carbamate
• SMILES: CNC(=O)COc1ccc2c(c1)CC2CC(CCC(=O)N1CCc2cc(OC)c(OC)cc2CC1)C(C)(C)OC(N)=O
• InChI: InChI=1S/C32H43N3O7/c1-32(2,42-31(33)38)24(15-22-14-23-16-25(7-8-26(22)23)41-19-29(36)34-3)6-9-30(37)35-12-10-20-17-27(39-4)28(40-5)18-21(20)11-13-35/h7-8,16-18,22,24H,6,9-15,19H2,1-5H3,(H2,33,38)(H,34,36)
• InChIKey: FVMHCSHWQCWZFZ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 129.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [6-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-methyl-3-[[3-[2-(methylamino)-2-oxoethoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-6-oxohexan-2-yl] carbamate?

The IUPAC name of [6-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-methyl-3-[[3-[2-(methylamino)-2-oxoethoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-6-oxohexan-2-yl] carbamate (CID 150231024) is [6-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-methyl-3-[[3-[2-(methylamino)-2-oxoethoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-6-oxohexan-2-yl] carbamate.

What is the SMILES notation for [6-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-methyl-3-[[3-[2-(methylamino)-2-oxoethoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-6-oxohexan-2-yl] carbamate?

The canonical SMILES for [6-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-methyl-3-[[3-[2-(methylamino)-2-oxoethoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-6-oxohexan-2-yl] carbamate is CNC(=O)COc1ccc2c(c1)CC2CC(CCC(=O)N1CCc2cc(OC)c(OC)cc2CC1)C(C)(C)OC(N)=O.

What is the InChIKey of [6-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-methyl-3-[[3-[2-(methylamino)-2-oxoethoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-6-oxohexan-2-yl] carbamate?

The InChIKey is FVMHCSHWQCWZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O7/c1-32(2,42-31(33)38)24(15-22-14-23-16-25(7-8-26(22)23)41-19-29(36)34-3)6-9-30(37)35-12-10-20-17-27(39-4)28(40-5)18-21(20)11-13-35/h7-8,16-18,22,24H,6,9-15,19H2,1-5H3,(H2,33,38)(H,34,36).

What are the key properties of [6-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-methyl-3-[[3-[2-(methylamino)-2-oxoethoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-6-oxohexan-2-yl] carbamate?

[6-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-methyl-3-[[3-[2-(methylamino)-2-oxoethoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-6-oxohexan-2-yl] carbamate has a molecular weight of 581.71 g/mol, XLogP of 3.76, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-methyl-3-[[3-[2-(methylamino)-2-oxoethoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-6-oxohexan-2-yl] carbamate is sourced from PubChem (CID 150231024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).