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

C35H31FN4O2S — CID 42799114

IUPAC2-[1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-fluorophenyl)acetamide
SMILESCc1cccc(C2SCC(=O)N(CC(=O)Nc3ccc(F)cc3)c3c2c(-c2ccccc2)nn3-c2cccc(C)c2C)c1
InChIInChI=1S/C35H31FN4O2S/c1-22-9-7-13-26(19-22)34-32-33(25-11-5-4-6-12-25)38-40(29-14-8-10-23(2)24(29)3)35(32)39(31(42)21-43-34)20-30(41)37-28-17-15-27(36)16-18-28/h4-19,34H,20-21H2,1-3H3,(H,37,41)
InChIKeyBVIHVJXEESHLNP-UHFFFAOYSA-N
MW590.72 g/mol
LogP7.41
Rot. Bonds6

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

2-[1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 42799114) has the molecular formula C35H31FN4O2S and a molecular weight of 590.72 g/mol. Its IUPAC name is 2-[1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-fluorophenyl)acetamide
PubChem CID42799114
Molecular FormulaC35H31FN4O2S
Molecular Weight590.72 g/mol
Exact Mass590.22
IUPAC Name2-[1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-fluorophenyl)acetamide
SMILESCc1cccc(C2SCC(=O)N(CC(=O)Nc3ccc(F)cc3)c3c2c(-c2ccccc2)nn3-c2cccc(C)c2C)c1
InChIInChI=1S/C35H31FN4O2S/c1-22-9-7-13-26(19-22)34-32-33(25-11-5-4-6-12-25)38-40(29-14-8-10-23(2)24(29)3)35(32)39(31(42)21-43-34)20-30(41)37-28-17-15-27(36)16-18-28/h4-19,34H,20-21H2,1-3H3,(H,37,41)
InChIKeyBVIHVJXEESHLNP-UHFFFAOYSA-N
XLogP7.41
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 98407214
2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 98150777
2-[4-(1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-phenylacetamide
CID 42813816
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-(2,3-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
CID 98284500
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
2-[(4R)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide
CID 98438853
(4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98438651
(4R)-1-(2-methylphenyl)-4-(3-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98424815
2-[1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
CID 42812330
2-[1-(2-methylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 42813944
(4S)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98424678

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-fluorophenyl)acetamide (CID 42799114) is 2-[1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-fluorophenyl)acetamide is Cc1cccc(C2SCC(=O)N(CC(=O)Nc3ccc(F)cc3)c3c2c(-c2ccccc2)nn3-c2cccc(C)c2C)c1.
What is the InChIKey of 2-[1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is BVIHVJXEESHLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN4O2S/c1-22-9-7-13-26(19-22)34-32-33(25-11-5-4-6-12-25)38-40(29-14-8-10-23(2)24(29)3)35(32)39(31(42)21-43-34)20-30(41)37-28-17-15-27(36)16-18-28/h4-19,34H,20-21H2,1-3H3,(H,37,41).
What are the key properties of 2-[1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-fluorophenyl)acetamide?
2-[1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 590.72 g/mol, XLogP of 7.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 42799114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).