5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C29H23FN2O5S — CID 20861190

About 5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 20861190) has the molecular formula C29H23FN2O5S and a molecular weight of 530.58 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 20861190
• Molecular Formula: C29H23FN2O5S
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.13
• IUPAC Name: 5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: COc1ccccc1CNC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2(=O)=O
• InChI: InChI=1S/C29H23FN2O5S/c1-37-25-8-4-2-6-21(25)17-31-28(33)20-12-15-27-24(16-20)32(18-19-10-13-22(30)14-11-19)29(34)23-7-3-5-9-26(23)38(27,35)36/h2-16H,17-18H2,1H3,(H,31,33)
• InChIKey: VZBHYOZULYUUSW-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of 5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 20861190) is 5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for 5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is COc1ccccc1CNC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2(=O)=O.

What is the InChIKey of 5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is VZBHYOZULYUUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN2O5S/c1-37-25-8-4-2-6-21(25)17-31-28(33)20-12-15-27-24(16-20)32(18-19-10-13-22(30)14-11-19)29(34)23-7-3-5-9-26(23)38(27,35)36/h2-16H,17-18H2,1H3,(H,31,33).

What are the key properties of 5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 530.58 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 20861190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).