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

C31H30ClFN4O2S — CID 42799068

IUPAC2-[4-(2-chlorophenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide
SMILESCC(C)C(C)NC(=O)CN1C(=O)CSC(c2ccccc2Cl)c2c(-c3ccccc3)nn(-c3ccc(F)cc3)c21
InChIInChI=1S/C31H30ClFN4O2S/c1-19(2)20(3)34-26(38)17-36-27(39)18-40-30(24-11-7-8-12-25(24)32)28-29(21-9-5-4-6-10-21)35-37(31(28)36)23-15-13-22(33)14-16-23/h4-16,19-20,30H,17-18H2,1-3H3,(H,34,38)
InChIKeyBODSFMLRASZRLY-UHFFFAOYSA-N
MW577.13 g/mol
LogP6.66
Rot. Bonds7

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

2-[4-(2-chlorophenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide (PubChem CID 42799068) has the molecular formula C31H30ClFN4O2S and a molecular weight of 577.13 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(2-chlorophenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide
PubChem CID42799068
Molecular FormulaC31H30ClFN4O2S
Molecular Weight577.13 g/mol
Exact Mass576.18
IUPAC Name2-[4-(2-chlorophenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide
SMILESCC(C)C(C)NC(=O)CN1C(=O)CSC(c2ccccc2Cl)c2c(-c3ccccc3)nn(-c3ccc(F)cc3)c21
InChIInChI=1S/C31H30ClFN4O2S/c1-19(2)20(3)34-26(38)17-36-27(39)18-40-30(24-11-7-8-12-25(24)32)28-29(21-9-5-4-6-10-21)35-37(31(28)36)23-15-13-22(33)14-16-23/h4-16,19-20,30H,17-18H2,1-3H3,(H,34,38)
InChIKeyBODSFMLRASZRLY-UHFFFAOYSA-N
XLogP6.66
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.13
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(4-fluorophenyl)-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide
CID 98424373
2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide
CID 98295797
N-[(2S)-butan-2-yl]-2-[(4S)-4-(3-chlorophenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 98377030
N-butan-2-yl-2-[1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 83273044
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
N-butan-2-yl-2-[1-(4-fluorophenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 42799088
2-[1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
CID 42813044
2-[3-(4-chlorophenyl)-4-(2-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide
CID 71957090
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-[(2R)-butan-2-yl]-2-[(4S)-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 98377070

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide?
The IUPAC name of 2-[4-(2-chlorophenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide (CID 42799068) is 2-[4-(2-chlorophenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[4-(2-chlorophenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-[4-(2-chlorophenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide is CC(C)C(C)NC(=O)CN1C(=O)CSC(c2ccccc2Cl)c2c(-c3ccccc3)nn(-c3ccc(F)cc3)c21.
What is the InChIKey of 2-[4-(2-chlorophenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide?
The InChIKey is BODSFMLRASZRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN4O2S/c1-19(2)20(3)34-26(38)17-36-27(39)18-40-30(24-11-7-8-12-25(24)32)28-29(21-9-5-4-6-10-21)35-37(31(28)36)23-15-13-22(33)14-16-23/h4-16,19-20,30H,17-18H2,1-3H3,(H,34,38).
What are the key properties of 2-[4-(2-chlorophenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide?
2-[4-(2-chlorophenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide has a molecular weight of 577.13 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide is sourced from PubChem (CID 42799068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).