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

C32H31F3N4O3S — CID 98422043

IUPAC2-[(4R)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCOc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCc2ccc(F)cc2)C(=O)CS[C@H]3c2ccc(F)cc2F)cc1
InChIInChI=1S/C32H31F3N4O3S/c1-32(2,3)30-28-29(24-14-9-21(34)15-25(24)35)43-18-27(41)38(17-26(40)36-16-19-5-7-20(33)8-6-19)31(28)39(37-30)22-10-12-23(42-4)13-11-22/h5-15,29H,16-18H2,1-4H3,(H,36,40)/t29-/m0/s1
InChIKeyPSJQIXJMCVBYKZ-LJAQVGFWSA-N
MW608.69 g/mol
LogP6.08
Rot. Bonds7

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

2-[(4R)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 98422043) has the molecular formula C32H31F3N4O3S and a molecular weight of 608.69 g/mol. Its IUPAC name is 2-[(4R)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4R)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID98422043
Molecular FormulaC32H31F3N4O3S
Molecular Weight608.69 g/mol
Exact Mass608.21
IUPAC Name2-[(4R)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCOc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCc2ccc(F)cc2)C(=O)CS[C@H]3c2ccc(F)cc2F)cc1
InChIInChI=1S/C32H31F3N4O3S/c1-32(2,3)30-28-29(24-14-9-21(34)15-25(24)35)43-18-27(41)38(17-26(40)36-16-19-5-7-20(33)8-6-19)31(28)39(37-30)22-10-12-23(42-4)13-11-22/h5-15,29H,16-18H2,1-4H3,(H,36,40)/t29-/m0/s1
InChIKeyPSJQIXJMCVBYKZ-LJAQVGFWSA-N
XLogP6.08
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.69
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4R)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 98426427
2-[(4S)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 98426428
2-[3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutyl)acetamide
CID 42799190
2-[3-tert-butyl-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 83272523
2-[(4S)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide
CID 98424738
2-[(4S)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 98412458
2-[(4S)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 93304979
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-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 42812562
2-[(4R)-3-tert-butyl-4-(2-fluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 98150632
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-(2,5-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

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(4R)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 98422043) is 2-[(4R)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4R)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(4R)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide is COc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCc2ccc(F)cc2)C(=O)CS[C@H]3c2ccc(F)cc2F)cc1.
What is the InChIKey of 2-[(4R)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is PSJQIXJMCVBYKZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H31F3N4O3S/c1-32(2,3)30-28-29(24-14-9-21(34)15-25(24)35)43-18-27(41)38(17-26(40)36-16-19-5-7-20(33)8-6-19)31(28)39(37-30)22-10-12-23(42-4)13-11-22/h5-15,29H,16-18H2,1-4H3,(H,36,40)/t29-/m0/s1.
What are the key properties of 2-[(4R)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(4R)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 608.69 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 98422043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).