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

C34H27ClF2N4O2S — CID 99686351

IUPAC2-[(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
SMILESCc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2N(CC(=O)NCc2ccc(F)cc2)C(=O)CS[C@@H]3c2ccc(F)cc2)cc1
InChIInChI=1S/C34H27ClF2N4O2S/c1-21-2-16-28(17-3-21)41-34-31(32(39-41)23-6-10-25(35)11-7-23)33(24-8-14-27(37)15-9-24)44-20-30(43)40(34)19-29(42)38-18-22-4-12-26(36)13-5-22/h2-17,33H,18-20H2,1H3,(H,38,42)/t33-/m1/s1
InChIKeyDQAPRRQGRRDXED-MGBGTMOVSA-N
MW629.13 g/mol
LogP7.26
Rot. Bonds7

About 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

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 (PubChem CID 99686351) has the molecular formula C34H27ClF2N4O2S and a molecular weight of 629.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID99686351
Molecular FormulaC34H27ClF2N4O2S
Molecular Weight629.13 g/mol
Exact Mass628.15
IUPAC Name2-[(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
SMILESCc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2N(CC(=O)NCc2ccc(F)cc2)C(=O)CS[C@@H]3c2ccc(F)cc2)cc1
InChIInChI=1S/C34H27ClF2N4O2S/c1-21-2-16-28(17-3-21)41-34-31(32(39-41)23-6-10-25(35)11-7-23)33(24-8-14-27(37)15-9-24)44-20-30(43)40(34)19-29(42)38-18-22-4-12-26(36)13-5-22/h2-17,33H,18-20H2,1H3,(H,38,42)/t33-/m1/s1
InChIKeyDQAPRRQGRRDXED-MGBGTMOVSA-N
XLogP7.26
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.13
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

2-[(4S)-3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
CID 98410498
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-[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
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-[(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-[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-(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
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-[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
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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2N(CC(=O)NCc2ccc(F)cc2)C(=O)CS[C@@H]3c2ccc(F)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is DQAPRRQGRRDXED-MGBGTMOVSA-N. The full InChI is InChI=1S/C34H27ClF2N4O2S/c1-21-2-16-28(17-3-21)41-34-31(32(39-41)23-6-10-25(35)11-7-23)33(24-8-14-27(37)15-9-24)44-20-30(43)40(34)19-29(42)38-18-22-4-12-26(36)13-5-22/h2-17,33H,18-20H2,1H3,(H,38,42)/t33-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 629.13 g/mol, XLogP of 7.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99686351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).