2-[(4R)-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide

C31H31FN4O5S — CID 98444438

About 2-[(4R)-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide

2-[(4R)-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 98444438) has the molecular formula C31H31FN4O5S and a molecular weight of 590.68 g/mol. Its IUPAC name is 2-[(4R)-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
• PubChem CID: 98444438
• Molecular Formula: C31H31FN4O5S
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.20
• IUPAC Name: 2-[(4R)-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
• SMILES: COCCNC(=O)CN1C(=O)CS[C@H](c2ccc(OC)c(OC)c2)c2c(-c3ccccc3)nn(-c3ccc(F)cc3)c21
• InChI: InChI=1S/C31H31FN4O5S/c1-39-16-15-33-26(37)18-35-27(38)19-42-30(21-9-14-24(40-2)25(17-21)41-3)28-29(20-7-5-4-6-8-20)34-36(31(28)35)23-12-10-22(32)11-13-23/h4-14,17,30H,15-16,18-19H2,1-3H3,(H,33,37)/t30-/m1/s1
• InChIKey: MHRPVIVALPASBN-SSEXGKCCSA-N
• XLogP: 4.63
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide?

The IUPAC name of 2-[(4R)-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide (CID 98444438) is 2-[(4R)-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide.

What is the SMILES notation for 2-[(4R)-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide?

The canonical SMILES for 2-[(4R)-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN1C(=O)CS[C@H](c2ccc(OC)c(OC)c2)c2c(-c3ccccc3)nn(-c3ccc(F)cc3)c21.

What is the InChIKey of 2-[(4R)-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide?

The InChIKey is MHRPVIVALPASBN-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H31FN4O5S/c1-39-16-15-33-26(37)18-35-27(38)19-42-30(21-9-14-24(40-2)25(17-21)41-3)28-29(20-7-5-4-6-8-20)34-36(31(28)35)23-12-10-22(32)11-13-23/h4-14,17,30H,15-16,18-19H2,1-3H3,(H,33,37)/t30-/m1/s1.

What are the key properties of 2-[(4R)-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide?

2-[(4R)-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 590.68 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 98444438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).