2-[4-(2-fluorophenyl)-7-oxo-1,3-diphenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide

C29H27FN4O2S — CID 42812631

IUPAC2-[4-(2-fluorophenyl)-7-oxo-1,3-diphenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)CSC(c2ccccc2F)c2c(-c3ccccc3)nn(-c3ccccc3)c21
InChIInChI=1S/C29H27FN4O2S/c1-2-17-31-24(35)18-33-25(36)19-37-28(22-15-9-10-16-23(22)30)26-27(20-11-5-3-6-12-20)32-34(29(26)33)21-13-7-4-8-14-21/h3-16,28H,2,17-19H2,1H3,(H,31,35)
InChIKeyPNFCXXABPQAINH-UHFFFAOYSA-N
MW514.63 g/mol
LogP5.37
Rot. Bonds7

About 2-[4-(2-fluorophenyl)-7-oxo-1,3-diphenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide

2-[4-(2-fluorophenyl)-7-oxo-1,3-diphenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide (PubChem CID 42812631) has the molecular formula C29H27FN4O2S and a molecular weight of 514.63 g/mol. Its IUPAC name is 2-[4-(2-fluorophenyl)-7-oxo-1,3-diphenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[4-(2-fluorophenyl)-7-oxo-1,3-diphenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
PubChem CID42812631
Molecular FormulaC29H27FN4O2S
Molecular Weight514.63 g/mol
Exact Mass514.18
IUPAC Name2-[4-(2-fluorophenyl)-7-oxo-1,3-diphenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)CSC(c2ccccc2F)c2c(-c3ccccc3)nn(-c3ccccc3)c21
InChIInChI=1S/C29H27FN4O2S/c1-2-17-31-24(35)18-33-25(36)19-37-28(22-15-9-10-16-23(22)30)26-27(20-11-5-3-6-12-20)32-34(29(26)33)21-13-7-4-8-14-21/h3-16,28H,2,17-19H2,1H3,(H,31,35)
InChIKeyPNFCXXABPQAINH-UHFFFAOYSA-N
XLogP5.37
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-methoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 46136838
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-[1-tert-butyl-4-(2-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
CID 91635399
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
2-[1-(2-methylphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 83289464
2-[(4S)-1,3-ditert-butyl-4-(2-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 93304687
2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 98418907
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-[(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-[(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-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 98407214
2-[4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-butylacetamide
CID 42799081

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorophenyl)-7-oxo-1,3-diphenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
The IUPAC name of 2-[4-(2-fluorophenyl)-7-oxo-1,3-diphenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide (CID 42812631) is 2-[4-(2-fluorophenyl)-7-oxo-1,3-diphenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide.
What is the SMILES notation for 2-[4-(2-fluorophenyl)-7-oxo-1,3-diphenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
The canonical SMILES for 2-[4-(2-fluorophenyl)-7-oxo-1,3-diphenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide is CCCNC(=O)CN1C(=O)CSC(c2ccccc2F)c2c(-c3ccccc3)nn(-c3ccccc3)c21.
What is the InChIKey of 2-[4-(2-fluorophenyl)-7-oxo-1,3-diphenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
The InChIKey is PNFCXXABPQAINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O2S/c1-2-17-31-24(35)18-33-25(36)19-37-28(22-15-9-10-16-23(22)30)26-27(20-11-5-3-6-12-20)32-34(29(26)33)21-13-7-4-8-14-21/h3-16,28H,2,17-19H2,1H3,(H,31,35).
What are the key properties of 2-[4-(2-fluorophenyl)-7-oxo-1,3-diphenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
2-[4-(2-fluorophenyl)-7-oxo-1,3-diphenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide has a molecular weight of 514.63 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorophenyl)-7-oxo-1,3-diphenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide is sourced from PubChem (CID 42812631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).