(4S)-5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide

C29H27FN4O3S — CID 98313964

About (4S)-5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide

(4S)-5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide (PubChem CID 98313964) has the molecular formula C29H27FN4O3S and a molecular weight of 530.63 g/mol. Its IUPAC name is (4S)-5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide.

Molecular Properties

• Compound Name: (4S)-5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
• PubChem CID: 98313964
• Molecular Formula: C29H27FN4O3S
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.18
• IUPAC Name: (4S)-5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
• SMILES: COc1ccccc1CNC(=O)[C@@H]1c2c(C)nn(-c3ccccc3)c2SCC(=O)N1Cc1ccc(F)cc1
• InChI: InChI=1S/C29H27FN4O3S/c1-19-26-27(28(36)31-16-21-8-6-7-11-24(21)37-2)33(17-20-12-14-22(30)15-13-20)25(35)18-38-29(26)34(32-19)23-9-4-3-5-10-23/h3-15,27H,16-18H2,1-2H3,(H,31,36)/t27-/m0/s1
• InChIKey: XSSZFPMAJKVNOI-MHZLTWQESA-N
• XLogP: 4.82
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?

The IUPAC name of (4S)-5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide (CID 98313964) is (4S)-5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide.

What is the SMILES notation for (4S)-5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?

The canonical SMILES for (4S)-5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide is COc1ccccc1CNC(=O)[C@@H]1c2c(C)nn(-c3ccccc3)c2SCC(=O)N1Cc1ccc(F)cc1.

What is the InChIKey of (4S)-5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?

The InChIKey is XSSZFPMAJKVNOI-MHZLTWQESA-N. The full InChI is InChI=1S/C29H27FN4O3S/c1-19-26-27(28(36)31-16-21-8-6-7-11-24(21)37-2)33(17-20-12-14-22(30)15-13-20)25(35)18-38-29(26)34(32-19)23-9-4-3-5-10-23/h3-15,27H,16-18H2,1-2H3,(H,31,36)/t27-/m0/s1.

What are the key properties of (4S)-5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?

(4S)-5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide has a molecular weight of 530.63 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide is sourced from PubChem (CID 98313964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).