N-[2-(4-chlorophenyl)ethyl]-2-[6-(2,5-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide

C33H36ClN3O4 — CID 19055463

About N-[2-(4-chlorophenyl)ethyl]-2-[6-(2,5-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide

N-[2-(4-chlorophenyl)ethyl]-2-[6-(2,5-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide (PubChem CID 19055463) has the molecular formula C33H36ClN3O4 and a molecular weight of 574.12 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-[6-(2,5-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)ethyl]-2-[6-(2,5-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
• PubChem CID: 19055463
• Molecular Formula: C33H36ClN3O4
• Molecular Weight: 574.12 g/mol
• Exact Mass: 573.24
• IUPAC Name: N-[2-(4-chlorophenyl)ethyl]-2-[6-(2,5-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
• SMILES: COc1ccc(OC)c(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCCc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C33H36ClN3O4/c1-33(2)18-26-31(28(38)19-33)32(24-17-23(40-3)13-14-29(24)41-4)37(27-8-6-5-7-25(27)36-26)20-30(39)35-16-15-21-9-11-22(34)12-10-21/h5-14,17,32,36H,15-16,18-20H2,1-4H3,(H,35,39)
• InChIKey: HAWPACMGXJWQCB-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.12
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[6-(2,5-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?

The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[6-(2,5-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide (CID 19055463) is N-[2-(4-chlorophenyl)ethyl]-2-[6-(2,5-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide.

What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-[6-(2,5-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?

The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-[6-(2,5-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide is COc1ccc(OC)c(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCCc2ccc(Cl)cc2)c1.

What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-[6-(2,5-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?

The InChIKey is HAWPACMGXJWQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN3O4/c1-33(2)18-26-31(28(38)19-33)32(24-17-23(40-3)13-14-29(24)41-4)37(27-8-6-5-7-25(27)36-26)20-30(39)35-16-15-21-9-11-22(34)12-10-21/h5-14,17,32,36H,15-16,18-20H2,1-4H3,(H,35,39).

What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-[6-(2,5-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?

N-[2-(4-chlorophenyl)ethyl]-2-[6-(2,5-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide has a molecular weight of 574.12 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)ethyl]-2-[6-(2,5-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide is sourced from PubChem (CID 19055463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).