4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C32H31FN4O4S — CID 83275474

About 4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 83275474) has the molecular formula C32H31FN4O4S and a molecular weight of 586.69 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

• Compound Name: 4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• PubChem CID: 83275474
• Molecular Formula: C32H31FN4O4S
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.21
• IUPAC Name: 4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• SMILES: COc1ccc(C2SCC(=O)N(CC(=O)N3CCCC3)c3c2c(-c2ccccc2)nn3-c2ccc(F)cc2)cc1OC
• InChI: InChI=1S/C32H31FN4O4S/c1-40-25-15-10-22(18-26(25)41-2)31-29-30(21-8-4-3-5-9-21)34-37(24-13-11-23(33)12-14-24)32(29)36(28(39)20-42-31)19-27(38)35-16-6-7-17-35/h3-5,8-15,18,31H,6-7,16-17,19-20H2,1-2H3
• InChIKey: ZVBZXDPDYJDXHR-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 76.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

The IUPAC name of 4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 83275474) is 4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

The canonical SMILES for 4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is COc1ccc(C2SCC(=O)N(CC(=O)N3CCCC3)c3c2c(-c2ccccc2)nn3-c2ccc(F)cc2)cc1OC.

What is the InChIKey of 4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

The InChIKey is ZVBZXDPDYJDXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O4S/c1-40-25-15-10-22(18-26(25)41-2)31-29-30(21-8-4-3-5-9-21)34-37(24-13-11-23(33)12-14-24)32(29)36(28(39)20-42-31)19-27(38)35-16-6-7-17-35/h3-5,8-15,18,31H,6-7,16-17,19-20H2,1-2H3.

What are the key properties of 4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 586.69 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 83275474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).