(4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C29H31FN4O4S — CID 98462418

About (4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

(4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 98462418) has the molecular formula C29H31FN4O4S and a molecular weight of 550.66 g/mol. Its IUPAC name is (4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

• Compound Name: (4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• PubChem CID: 98462418
• Molecular Formula: C29H31FN4O4S
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.21
• IUPAC Name: (4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• SMILES: CC(C)(C)c1nn(-c2ccc(F)cc2)c2c1[C@H](c1ccc3c(c1)OCO3)SCC(=O)N2CC(=O)N1CCCC1
• InChI: InChI=1S/C29H31FN4O4S/c1-29(2,3)27-25-26(18-6-11-21-22(14-18)38-17-37-21)39-16-24(36)33(15-23(35)32-12-4-5-13-32)28(25)34(31-27)20-9-7-19(30)8-10-20/h6-11,14,26H,4-5,12-13,15-17H2,1-3H3/t26-/m0/s1
• InChIKey: SCRMTDRXDRGHOZ-SANMLTNESA-N
• XLogP: 4.83
• TPSA: 76.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

The IUPAC name of (4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 98462418) is (4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

What is the SMILES notation for (4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

The canonical SMILES for (4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is CC(C)(C)c1nn(-c2ccc(F)cc2)c2c1[C@H](c1ccc3c(c1)OCO3)SCC(=O)N2CC(=O)N1CCCC1.

What is the InChIKey of (4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

The InChIKey is SCRMTDRXDRGHOZ-SANMLTNESA-N. The full InChI is InChI=1S/C29H31FN4O4S/c1-29(2,3)27-25-26(18-6-11-21-22(14-18)38-17-37-21)39-16-24(36)33(15-23(35)32-12-4-5-13-32)28(25)34(31-27)20-9-7-19(30)8-10-20/h6-11,14,26H,4-5,12-13,15-17H2,1-3H3/t26-/m0/s1.

What are the key properties of (4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

(4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 550.66 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 98462418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).