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

C34H34FN5O3S — CID 98407284

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

(4S)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(2,4-dimethylphenyl)-4-(4-fluorophenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 98407284) has the molecular formula C34H34FN5O3S and a molecular weight of 611.74 g/mol. Its IUPAC name is (4S)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(2,4-dimethylphenyl)-4-(4-fluorophenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

• Compound Name: (4S)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(2,4-dimethylphenyl)-4-(4-fluorophenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• PubChem CID: 98407284
• Molecular Formula: C34H34FN5O3S
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.24
• IUPAC Name: (4S)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(2,4-dimethylphenyl)-4-(4-fluorophenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• SMILES: CC(=O)N1CCN(C(=O)CN2C(=O)CS[C@@H](c3ccc(F)cc3)c3c(-c4ccccc4)nn(-c4ccc(C)cc4C)c32)CC1
• InChI: InChI=1S/C34H34FN5O3S/c1-22-9-14-28(23(2)19-22)40-34-31(32(36-40)25-7-5-4-6-8-25)33(26-10-12-27(35)13-11-26)44-21-30(43)39(34)20-29(42)38-17-15-37(16-18-38)24(3)41/h4-14,19,33H,15-18,20-21H2,1-3H3/t33-/m0/s1
• InChIKey: PRMPUBDRCQSYGZ-XIFFEERXSA-N
• XLogP: 5.16
• TPSA: 78.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4S)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(2,4-dimethylphenyl)-4-(4-fluorophenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 98407284) is (4S)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(2,4-dimethylphenyl)-4-(4-fluorophenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

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

The canonical SMILES for (4S)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(2,4-dimethylphenyl)-4-(4-fluorophenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is CC(=O)N1CCN(C(=O)CN2C(=O)CS[C@@H](c3ccc(F)cc3)c3c(-c4ccccc4)nn(-c4ccc(C)cc4C)c32)CC1.

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

The InChIKey is PRMPUBDRCQSYGZ-XIFFEERXSA-N. The full InChI is InChI=1S/C34H34FN5O3S/c1-22-9-14-28(23(2)19-22)40-34-31(32(36-40)25-7-5-4-6-8-25)33(26-10-12-27(35)13-11-26)44-21-30(43)39(34)20-29(42)38-17-15-37(16-18-38)24(3)41/h4-14,19,33H,15-18,20-21H2,1-3H3/t33-/m0/s1.

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

(4S)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(2,4-dimethylphenyl)-4-(4-fluorophenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 611.74 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(2,4-dimethylphenyl)-4-(4-fluorophenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 98407284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).