2-[6-(3,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide

C30H35N5O4 — CID 19055516

About 2-[6-(3,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide

2-[6-(3,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide (PubChem CID 19055516) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is 2-[6-(3,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[6-(3,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
• PubChem CID: 19055516
• Molecular Formula: C30H35N5O4
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.27
• IUPAC Name: 2-[6-(3,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
• SMILES: COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCCc2cnc[nH]2)cc1OC
• InChI: InChI=1S/C30H35N5O4/c1-30(2)14-22-28(24(36)15-30)29(19-9-10-25(38-3)26(13-19)39-4)35(23-8-6-5-7-21(23)34-22)17-27(37)32-12-11-20-16-31-18-33-20/h5-10,13,16,18,29,34H,11-12,14-15,17H2,1-4H3,(H,31,33)(H,32,37)
• InChIKey: FNKAZXJZVJHFLC-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 108.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide?

The IUPAC name of 2-[6-(3,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide (CID 19055516) is 2-[6-(3,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide.

What is the SMILES notation for 2-[6-(3,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide?

The canonical SMILES for 2-[6-(3,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide is COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCCc2cnc[nH]2)cc1OC.

What is the InChIKey of 2-[6-(3,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide?

The InChIKey is FNKAZXJZVJHFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-30(2)14-22-28(24(36)15-30)29(19-9-10-25(38-3)26(13-19)39-4)35(23-8-6-5-7-21(23)34-22)17-27(37)32-12-11-20-16-31-18-33-20/h5-10,13,16,18,29,34H,11-12,14-15,17H2,1-4H3,(H,31,33)(H,32,37).

What are the key properties of 2-[6-(3,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide?

2-[6-(3,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide has a molecular weight of 529.64 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide is sourced from PubChem (CID 19055516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).