N-[(4-fluorophenyl)methyl]-2-[(4S)-1-(4-methoxyphenyl)-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide

C35H31FN4O3S — CID 98406428

About N-[(4-fluorophenyl)methyl]-2-[(4S)-1-(4-methoxyphenyl)-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide

N-[(4-fluorophenyl)methyl]-2-[(4S)-1-(4-methoxyphenyl)-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide (PubChem CID 98406428) has the molecular formula C35H31FN4O3S and a molecular weight of 606.72 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(4S)-1-(4-methoxyphenyl)-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-2-[(4S)-1-(4-methoxyphenyl)-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
• PubChem CID: 98406428
• Molecular Formula: C35H31FN4O3S
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.21
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2-[(4S)-1-(4-methoxyphenyl)-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
• SMILES: COc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCc2ccc(F)cc2)C(=O)CS[C@H]3c2ccccc2C)cc1
• InChI: InChI=1S/C35H31FN4O3S/c1-23-8-6-7-11-29(23)34-32-33(25-9-4-3-5-10-25)38-40(27-16-18-28(43-2)19-17-27)35(32)39(31(42)22-44-34)21-30(41)37-20-24-12-14-26(36)15-13-24/h3-19,34H,20-22H2,1-2H3,(H,37,41)/t34-/m0/s1
• InChIKey: STKNPPYWQDGWSC-UMSFTDKQSA-N
• XLogP: 6.48
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(4S)-1-(4-methoxyphenyl)-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide (CID 98406428) is N-[(4-fluorophenyl)methyl]-2-[(4S)-1-(4-methoxyphenyl)-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide.

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

The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(4S)-1-(4-methoxyphenyl)-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide is COc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCc2ccc(F)cc2)C(=O)CS[C@H]3c2ccccc2C)cc1.

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

The InChIKey is STKNPPYWQDGWSC-UMSFTDKQSA-N. The full InChI is InChI=1S/C35H31FN4O3S/c1-23-8-6-7-11-29(23)34-32-33(25-9-4-3-5-10-25)38-40(27-16-18-28(43-2)19-17-27)35(32)39(31(42)22-44-34)21-30(41)37-20-24-12-14-26(36)15-13-24/h3-19,34H,20-22H2,1-2H3,(H,37,41)/t34-/m0/s1.

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

N-[(4-fluorophenyl)methyl]-2-[(4S)-1-(4-methoxyphenyl)-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide has a molecular weight of 606.72 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-2-[(4S)-1-(4-methoxyphenyl)-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide is sourced from PubChem (CID 98406428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).