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

C36H33FN4O3S — CID 98408162

IUPAC2-[(4R)-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCOc1ccccc1[C@@H]1SCC(=O)N(CC(=O)NCc2ccc(F)cc2)c2c1c(-c1ccccc1)nn2-c1ccc(C)cc1C
InChIInChI=1S/C36H33FN4O3S/c1-23-13-18-29(24(2)19-23)41-36-33(34(39-41)26-9-5-4-6-10-26)35(28-11-7-8-12-30(28)44-3)45-22-32(43)40(36)21-31(42)38-20-25-14-16-27(37)17-15-25/h4-19,35H,20-22H2,1-3H3,(H,38,42)/t35-/m0/s1
InChIKeyAAVSCZMAKLWLNV-DHUJRADRSA-N
MW620.75 g/mol
LogP6.79
Rot. Bonds8

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

2-[(4R)-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 98408162) has the molecular formula C36H33FN4O3S and a molecular weight of 620.75 g/mol. Its IUPAC name is 2-[(4R)-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4R)-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID98408162
Molecular FormulaC36H33FN4O3S
Molecular Weight620.75 g/mol
Exact Mass620.23
IUPAC Name2-[(4R)-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCOc1ccccc1[C@@H]1SCC(=O)N(CC(=O)NCc2ccc(F)cc2)c2c1c(-c1ccccc1)nn2-c1ccc(C)cc1C
InChIInChI=1S/C36H33FN4O3S/c1-23-13-18-29(24(2)19-23)41-36-33(34(39-41)26-9-5-4-6-10-26)35(28-11-7-8-12-30(28)44-3)45-22-32(43)40(36)21-31(42)38-20-25-14-16-27(37)17-15-25/h4-19,35H,20-22H2,1-3H3,(H,38,42)/t35-/m0/s1
InChIKeyAAVSCZMAKLWLNV-DHUJRADRSA-N
XLogP6.79
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4R)-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide with MolForge

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Related Compounds

2-[1-(2,4-dimethylphenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 46135993
2-[1,4-bis(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 42799054
2-[4-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 42812726
2-[(4S)-4-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 99683493
N-[(4-fluorophenyl)methyl]-2-[1-(4-fluorophenyl)-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 46136976
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
2-[4-(2-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 46135964
2-[(4R)-4-(2,4-difluorophenyl)-1-(2,4-dimethylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 98150857
2-[(4R)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 98439631
2-[4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 46135960
2-[4-(2,5-dimethoxyphenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 83278086
2-[(4R)-1-(4-fluorophenyl)-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 98150755

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(4R)-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 98408162) is 2-[(4R)-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4R)-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(4R)-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide is COc1ccccc1[C@@H]1SCC(=O)N(CC(=O)NCc2ccc(F)cc2)c2c1c(-c1ccccc1)nn2-c1ccc(C)cc1C.
What is the InChIKey of 2-[(4R)-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is AAVSCZMAKLWLNV-DHUJRADRSA-N. The full InChI is InChI=1S/C36H33FN4O3S/c1-23-13-18-29(24(2)19-23)41-36-33(34(39-41)26-9-5-4-6-10-26)35(28-11-7-8-12-30(28)44-3)45-22-32(43)40(36)21-31(42)38-20-25-14-16-27(37)17-15-25/h4-19,35H,20-22H2,1-3H3,(H,38,42)/t35-/m0/s1.
What are the key properties of 2-[(4R)-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(4R)-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 620.75 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 98408162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).