2-[6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide

C35H34FN3O3S — CID 19056449

About 2-[6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide

2-[6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide (PubChem CID 19056449) has the molecular formula C35H34FN3O3S and a molecular weight of 595.74 g/mol. Its IUPAC name is 2-[6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide
• PubChem CID: 19056449
• Molecular Formula: C35H34FN3O3S
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.23
• IUPAC Name: 2-[6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1cccs1)C2c1ccc(F)c(Oc2ccccc2)c1
• InChI: InChI=1S/C35H34FN3O3S/c1-35(2)20-28-33(30(40)21-35)34(23-14-15-26(36)31(19-23)42-24-9-4-3-5-10-24)39(29-13-7-6-12-27(29)38-28)22-32(41)37-17-16-25-11-8-18-43-25/h3-15,18-19,34,38H,16-17,20-22H2,1-2H3,(H,37,41)
• InChIKey: LCNHFLFJTYFOJT-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide (CID 19056449) is 2-[6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide.

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

The canonical SMILES for 2-[6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1cccs1)C2c1ccc(F)c(Oc2ccccc2)c1.

What is the InChIKey of 2-[6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide?

The InChIKey is LCNHFLFJTYFOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN3O3S/c1-35(2)20-28-33(30(40)21-35)34(23-14-15-26(36)31(19-23)42-24-9-4-3-5-10-24)39(29-13-7-6-12-27(29)38-28)22-32(41)37-17-16-25-11-8-18-43-25/h3-15,18-19,34,38H,16-17,20-22H2,1-2H3,(H,37,41).

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

2-[6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide has a molecular weight of 595.74 g/mol, XLogP of 7.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-fluoro-3-phenoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 19056449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).