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

C33H30FN5O5S — CID 98424841

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

(4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 98424841) has the molecular formula C33H30FN5O5S and a molecular weight of 627.70 g/mol. Its IUPAC name is (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-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-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• PubChem CID: 98424841
• Molecular Formula: C33H30FN5O5S
• Molecular Weight: 627.70 g/mol
• Exact Mass: 627.20
• IUPAC Name: (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-1-(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](c3ccc4c(c3)OCO4)c3c(-c4ccccc4)nn(-c4ccc(F)cc4)c32)CC1
• InChI: InChI=1S/C33H30FN5O5S/c1-21(40)36-13-15-37(16-14-36)28(41)18-38-29(42)19-45-32(23-7-12-26-27(17-23)44-20-43-26)30-31(22-5-3-2-4-6-22)35-39(33(30)38)25-10-8-24(34)9-11-25/h2-12,17,32H,13-16,18-20H2,1H3/t32-/m1/s1
• InChIKey: ITRTZPCUGQLBFG-JGCGQSQUSA-N
• XLogP: 4.27
• TPSA: 97.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.70
LogP ≤ 5	4.27
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-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-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-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 98424841) is (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-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-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-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-(1,3-benzodioxol-5-yl)-1-(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](c3ccc4c(c3)OCO4)c3c(-c4ccccc4)nn(-c4ccc(F)cc4)c32)CC1.

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

The InChIKey is ITRTZPCUGQLBFG-JGCGQSQUSA-N. The full InChI is InChI=1S/C33H30FN5O5S/c1-21(40)36-13-15-37(16-14-36)28(41)18-38-29(42)19-45-32(23-7-12-26-27(17-23)44-20-43-26)30-31(22-5-3-2-4-6-22)35-39(33(30)38)25-10-8-24(34)9-11-25/h2-12,17,32H,13-16,18-20H2,1H3/t32-/m1/s1.

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

(4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 627.70 g/mol, XLogP of 4.27, 5 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-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 98424841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).