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

C29H23FN2O3S — CID 3558270

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

5-[(2-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 3558270) has the molecular formula C29H23FN2O3S and a molecular weight of 498.58 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 3558270
• Molecular Formula: C29H23FN2O3S
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.14
• IUPAC Name: 5-[(2-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: COc1ccccc1CNC(=O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2
• InChI: InChI=1S/C29H23FN2O3S/c1-35-25-12-6-3-8-20(25)17-31-28(33)19-14-15-27-24(16-19)32(18-21-9-2-5-11-23(21)30)29(34)22-10-4-7-13-26(22)36-27/h2-16H,17-18H2,1H3,(H,31,33)
• InChIKey: DOBANSYFRGNAQD-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-[(2-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 3558270) is 5-[(2-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

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

The canonical SMILES for 5-[(2-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is COc1ccccc1CNC(=O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2.

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

The InChIKey is DOBANSYFRGNAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN2O3S/c1-35-25-12-6-3-8-20(25)17-31-28(33)19-14-15-27-24(16-19)32(18-21-9-2-5-11-23(21)30)29(34)22-10-4-7-13-26(22)36-27/h2-16H,17-18H2,1H3,(H,31,33).

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

5-[(2-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 498.58 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 3558270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).