2-[(4R)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C31H27ClF2N4O3S — CID 98441187

About 2-[(4R)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-[(4R)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 98441187) has the molecular formula C31H27ClF2N4O3S and a molecular weight of 609.10 g/mol. Its IUPAC name is 2-[(4R)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 98441187
• Molecular Formula: C31H27ClF2N4O3S
• Molecular Weight: 609.10 g/mol
• Exact Mass: 608.15
• IUPAC Name: 2-[(4R)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: O=C(CN1C(=O)CS[C@@H](c2ccc(F)cc2F)c2c(-c3ccccc3)nn(-c3ccccc3Cl)c21)NC[C@@H]1CCCO1
• InChI: InChI=1S/C31H27ClF2N4O3S/c32-23-10-4-5-11-25(23)38-31-28(29(36-38)19-7-2-1-3-8-19)30(22-13-12-20(33)15-24(22)34)42-18-27(40)37(31)17-26(39)35-16-21-9-6-14-41-21/h1-5,7-8,10-13,15,21,30H,6,9,14,16-18H2,(H,35,39)/t21-,30-/m0/s1
• InChIKey: USTJFDLNLVODAE-JRPXNJEYSA-N
• XLogP: 5.94
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.10
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of 2-[(4R)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 98441187) is 2-[(4R)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

What is the SMILES notation for 2-[(4R)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for 2-[(4R)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is O=C(CN1C(=O)CS[C@@H](c2ccc(F)cc2F)c2c(-c3ccccc3)nn(-c3ccccc3Cl)c21)NC[C@@H]1CCCO1.

What is the InChIKey of 2-[(4R)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The InChIKey is USTJFDLNLVODAE-JRPXNJEYSA-N. The full InChI is InChI=1S/C31H27ClF2N4O3S/c32-23-10-4-5-11-25(23)38-31-28(29(36-38)19-7-2-1-3-8-19)30(22-13-12-20(33)15-24(22)34)42-18-27(40)37(31)17-26(39)35-16-21-9-6-14-41-21/h1-5,7-8,10-13,15,21,30H,6,9,14,16-18H2,(H,35,39)/t21-,30-/m0/s1.

What are the key properties of 2-[(4R)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

2-[(4R)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 609.10 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98441187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).