(4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C36H39N5O5S — CID 99674053

About (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

(4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 99674053) has the molecular formula C36H39N5O5S and a molecular weight of 653.81 g/mol. Its IUPAC name is (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

• Compound Name: (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• PubChem CID: 99674053
• Molecular Formula: C36H39N5O5S
• Molecular Weight: 653.81 g/mol
• Exact Mass: 653.27
• IUPAC Name: (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• SMILES: COc1ccc(OC)c([C@@H]2SCC(=O)N(CC(=O)N3CCN(C(C)=O)CC3)c3c2c(-c2ccccc2)nn3-c2ccc(C)cc2C)c1
• InChI: InChI=1S/C36H39N5O5S/c1-23-11-13-29(24(2)19-23)41-36-33(34(37-41)26-9-7-6-8-10-26)35(28-20-27(45-4)12-14-30(28)46-5)47-22-32(44)40(36)21-31(43)39-17-15-38(16-18-39)25(3)42/h6-14,19-20,35H,15-18,21-22H2,1-5H3/t35-/m0/s1
• InChIKey: NBKPXYQXGVUHKN-DHUJRADRSA-N
• XLogP: 5.03
• TPSA: 97.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.81
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

The IUPAC name of (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 99674053) is (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

What is the SMILES notation for (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

The canonical SMILES for (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is COc1ccc(OC)c([C@@H]2SCC(=O)N(CC(=O)N3CCN(C(C)=O)CC3)c3c2c(-c2ccccc2)nn3-c2ccc(C)cc2C)c1.

What is the InChIKey of (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

The InChIKey is NBKPXYQXGVUHKN-DHUJRADRSA-N. The full InChI is InChI=1S/C36H39N5O5S/c1-23-11-13-29(24(2)19-23)41-36-33(34(37-41)26-9-7-6-8-10-26)35(28-20-27(45-4)12-14-30(28)46-5)47-22-32(44)40(36)21-31(43)39-17-15-38(16-18-39)25(3)42/h6-14,19-20,35H,15-18,21-22H2,1-5H3/t35-/m0/s1.

What are the key properties of (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

(4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 653.81 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 99674053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).