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

C32H33F2N3O3 — CID 19056371

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

2-[6-(2,4-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 19056371) has the molecular formula C32H33F2N3O3 and a molecular weight of 545.63 g/mol. Its IUPAC name is 2-[6-(2,4-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[6-(2,4-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• PubChem CID: 19056371
• Molecular Formula: C32H33F2N3O3
• Molecular Weight: 545.63 g/mol
• Exact Mass: 545.25
• IUPAC Name: 2-[6-(2,4-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• SMILES: COc1ccc(CCNC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)C2c2ccc(F)cc2F)cc1
• InChI: InChI=1S/C32H33F2N3O3/c1-32(2)17-26-30(28(38)18-32)31(23-13-10-21(33)16-24(23)34)37(27-7-5-4-6-25(27)36-26)19-29(39)35-15-14-20-8-11-22(40-3)12-9-20/h4-13,16,31,36H,14-15,17-19H2,1-3H3,(H,35,39)
• InChIKey: OWRRBXXIJFVYQQ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.63
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[6-(2,4-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide (CID 19056371) is 2-[6-(2,4-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide.

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

The canonical SMILES for 2-[6-(2,4-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)C2c2ccc(F)cc2F)cc1.

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

The InChIKey is OWRRBXXIJFVYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N3O3/c1-32(2)17-26-30(28(38)18-32)31(23-13-10-21(33)16-24(23)34)37(27-7-5-4-6-25(27)36-26)19-29(39)35-15-14-20-8-11-22(40-3)12-9-20/h4-13,16,31,36H,14-15,17-19H2,1-3H3,(H,35,39).

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

2-[6-(2,4-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 545.63 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2,4-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 19056371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).