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

C30H29FN4O3S — CID 98424373

IUPAC2-[(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
SMILESCOc1ccccc1[C@@H]1SCC(=O)N(CC(=O)NC(C)C)c2c1c(-c1ccccc1)nn2-c1ccc(F)cc1
InChIInChI=1S/C30H29FN4O3S/c1-19(2)32-25(36)17-34-26(37)18-39-29(23-11-7-8-12-24(23)38-3)27-28(20-9-5-4-6-10-20)33-35(30(27)34)22-15-13-21(31)14-16-22/h4-16,19,29H,17-18H2,1-3H3,(H,32,36)/t29-/m0/s1
InChIKeyYEYYFSDUINDXOM-LJAQVGFWSA-N
MW544.65 g/mol
LogP5.38
Rot. Bonds7

About 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

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 (PubChem CID 98424373) has the molecular formula C30H29FN4O3S and a molecular weight of 544.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID98424373
Molecular FormulaC30H29FN4O3S
Molecular Weight544.65 g/mol
Exact Mass544.19
IUPAC Name2-[(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
SMILESCOc1ccccc1[C@@H]1SCC(=O)N(CC(=O)NC(C)C)c2c1c(-c1ccccc1)nn2-c1ccc(F)cc1
InChIInChI=1S/C30H29FN4O3S/c1-19(2)32-25(36)17-34-26(37)18-39-29(23-11-7-8-12-24(23)38-3)27-28(20-9-5-4-6-10-20)33-35(30(27)34)22-15-13-21(31)14-16-22/h4-16,19,29H,17-18H2,1-3H3,(H,32,36)/t29-/m0/s1
InChIKeyYEYYFSDUINDXOM-LJAQVGFWSA-N
XLogP5.38
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-(4-fluorophenyl)-4-(2-methoxyphenyl)-8-(2-oxo-2-piperidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42799073
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-[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
1-(4-fluorophenyl)-4-(2-methoxyphenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 83273196
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-(2,5-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)-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
2-[4-(2,5-dimethoxyphenyl)-1-methyl-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide
CID 42812791
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
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1[C@@H]1SCC(=O)N(CC(=O)NC(C)C)c2c1c(-c1ccccc1)nn2-c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is YEYYFSDUINDXOM-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H29FN4O3S/c1-19(2)32-25(36)17-34-26(37)18-39-29(23-11-7-8-12-24(23)38-3)27-28(20-9-5-4-6-10-20)33-35(30(27)34)22-15-13-21(31)14-16-22/h4-16,19,29H,17-18H2,1-3H3,(H,32,36)/t29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 544.65 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98424373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).