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

C29H32F2N4O3S — CID 98441170

IUPAC2-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCC(C)(C)n1nc(-c2ccccc2)c2c1N(CC(=O)NC[C@H]1CCCO1)C(=O)CS[C@H]2c1ccc(F)cc1F
InChIInChI=1S/C29H32F2N4O3S/c1-29(2,3)35-28-25(26(33-35)18-8-5-4-6-9-18)27(21-12-11-19(30)14-22(21)31)39-17-24(37)34(28)16-23(36)32-15-20-10-7-13-38-20/h4-6,8-9,11-12,14,20,27H,7,10,13,15-17H2,1-3H3,(H,32,36)/t20-,27+/m1/s1
InChIKeyBNDTVJRLCDHAQL-HRFSGMKKSA-N
MW554.66 g/mol
LogP5.05
Rot. Bonds6

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

2-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 98441170) has the molecular formula C29H32F2N4O3S and a molecular weight of 554.66 g/mol. Its IUPAC name is 2-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID98441170
Molecular FormulaC29H32F2N4O3S
Molecular Weight554.66 g/mol
Exact Mass554.22
IUPAC Name2-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCC(C)(C)n1nc(-c2ccccc2)c2c1N(CC(=O)NC[C@H]1CCCO1)C(=O)CS[C@H]2c1ccc(F)cc1F
InChIInChI=1S/C29H32F2N4O3S/c1-29(2,3)35-28-25(26(33-35)18-8-5-4-6-9-18)27(21-12-11-19(30)14-22(21)31)39-17-24(37)34(28)16-23(36)32-15-20-10-7-13-38-20/h4-6,8-9,11-12,14,20,27H,7,10,13,15-17H2,1-3H3,(H,32,36)/t20-,27+/m1/s1
InChIKeyBNDTVJRLCDHAQL-HRFSGMKKSA-N
XLogP5.05
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.66
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide with MolForge

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Related Compounds

2-[4-(2,4-difluorophenyl)-1-(2,3-dimethylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 83278150
2-[(4S)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98441186
2-[(4R)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98441187
2-[(4S)-1,4-bis(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98439975
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
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
2-[(4S)-3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98421536
2-[3-(4-chlorophenyl)-4-(2-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 71957102
2-[3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 83276130
2-[1-tert-butyl-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
CID 42812345
2-[(4R)-4-(2-fluorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98426203
2-[(4S)-3-(4-chlorophenyl)-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98441111

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 98441170) is 2-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is CC(C)(C)n1nc(-c2ccccc2)c2c1N(CC(=O)NC[C@H]1CCCO1)C(=O)CS[C@H]2c1ccc(F)cc1F.
What is the InChIKey of 2-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is BNDTVJRLCDHAQL-HRFSGMKKSA-N. The full InChI is InChI=1S/C29H32F2N4O3S/c1-29(2,3)35-28-25(26(33-35)18-8-5-4-6-9-18)27(21-12-11-19(30)14-22(21)31)39-17-24(37)34(28)16-23(36)32-15-20-10-7-13-38-20/h4-6,8-9,11-12,14,20,27H,7,10,13,15-17H2,1-3H3,(H,32,36)/t20-,27+/m1/s1.
What are the key properties of 2-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 554.66 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98441170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).