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

C34H30FN5O2S — CID 98150835

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

2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 98150835) has the molecular formula C34H30FN5O2S and a molecular weight of 591.71 g/mol. Its IUPAC name is 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide
• PubChem CID: 98150835
• Molecular Formula: C34H30FN5O2S
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.21
• IUPAC Name: 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide
• SMILES: Cc1cccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCc2ccncc2)C(=O)CS[C@@H]3c2cccc(F)c2)c1C
• InChI: InChI=1S/C34H30FN5O2S/c1-22-8-6-13-28(23(22)2)40-34-31(32(38-40)25-9-4-3-5-10-25)33(26-11-7-12-27(35)18-26)43-21-30(42)39(34)20-29(41)37-19-24-14-16-36-17-15-24/h3-18,33H,19-21H2,1-2H3,(H,37,41)/t33-/m1/s1
• InChIKey: KSKALINKRAGSEC-MGBGTMOVSA-N
• XLogP: 6.18
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide (CID 98150835) is 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide.

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

The canonical SMILES for 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide is Cc1cccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCc2ccncc2)C(=O)CS[C@@H]3c2cccc(F)c2)c1C.

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

The InChIKey is KSKALINKRAGSEC-MGBGTMOVSA-N. The full InChI is InChI=1S/C34H30FN5O2S/c1-22-8-6-13-28(23(22)2)40-34-31(32(38-40)25-9-4-3-5-10-25)33(26-11-7-12-27(35)18-26)43-21-30(42)39(34)20-29(41)37-19-24-14-16-36-17-15-24/h3-18,33H,19-21H2,1-2H3,(H,37,41)/t33-/m1/s1.

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

2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 591.71 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 98150835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).