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

C34H28F2N4O2S — CID 46136976

IUPACN-[(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
SMILESCc1ccccc1C1SCC(=O)N(CC(=O)NCc2ccc(F)cc2)c2c1c(-c1ccccc1)nn2-c1ccc(F)cc1
InChIInChI=1S/C34H28F2N4O2S/c1-22-7-5-6-10-28(22)33-31-32(24-8-3-2-4-9-24)38-40(27-17-15-26(36)16-18-27)34(31)39(30(42)21-43-33)20-29(41)37-19-23-11-13-25(35)14-12-23/h2-18,33H,19-21H2,1H3,(H,37,41)
InChIKeyNHSLGZMHDYHDHE-UHFFFAOYSA-N
MW594.69 g/mol
LogP6.61
Rot. Bonds7

About 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

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 (PubChem CID 46136976) has the molecular formula C34H28F2N4O2S and a molecular weight of 594.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID46136976
Molecular FormulaC34H28F2N4O2S
Molecular Weight594.69 g/mol
Exact Mass594.19
IUPAC NameN-[(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
SMILESCc1ccccc1C1SCC(=O)N(CC(=O)NCc2ccc(F)cc2)c2c1c(-c1ccccc1)nn2-c1ccc(F)cc1
InChIInChI=1S/C34H28F2N4O2S/c1-22-7-5-6-10-28(22)33-31-32(24-8-3-2-4-9-24)38-40(27-17-15-26(36)16-18-27)34(31)39(30(42)21-43-33)20-29(41)37-19-23-11-13-25(35)14-12-23/h2-18,33H,19-21H2,1H3,(H,37,41)
InChIKeyNHSLGZMHDYHDHE-UHFFFAOYSA-N
XLogP6.61
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[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-[(4S)-1-(4-fluorophenyl)-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 98150758
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-[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
N-[(2S)-butan-2-yl]-2-[(4R)-1-(4-fluorophenyl)-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 98377045
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-[(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
2-[(4R)-3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 99686351
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1C1SCC(=O)N(CC(=O)NCc2ccc(F)cc2)c2c1c(-c1ccccc1)nn2-c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is NHSLGZMHDYHDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F2N4O2S/c1-22-7-5-6-10-28(22)33-31-32(24-8-3-2-4-9-24)38-40(27-17-15-26(36)16-18-27)34(31)39(30(42)21-43-33)20-29(41)37-19-23-11-13-25(35)14-12-23/h2-18,33H,19-21H2,1H3,(H,37,41).
What are the key properties of 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?
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 has a molecular weight of 594.69 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46136976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).