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

C29H23FN2O4S — CID 92662997

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

(11R)-5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 92662997) has the molecular formula C29H23FN2O4S and a molecular weight of 514.58 g/mol. Its IUPAC name is (11R)-5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: (11R)-5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 92662997
• Molecular Formula: C29H23FN2O4S
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.14
• IUPAC Name: (11R)-5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: COc1ccccc1CNC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1[S@]2=O
• InChI: InChI=1S/C29H23FN2O4S/c1-36-25-8-4-2-6-21(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)37(27)35/h2-16H,17-18H2,1H3,(H,31,33)/t37-/m1/s1
• InChIKey: XSUFFZPHINEBNJ-DIPNUNPCSA-N
• XLogP: 5.09
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (11R)-5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 92662997) is (11R)-5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

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

The canonical SMILES for (11R)-5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is COc1ccccc1CNC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1[S@]2=O.

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

The InChIKey is XSUFFZPHINEBNJ-DIPNUNPCSA-N. The full InChI is InChI=1S/C29H23FN2O4S/c1-36-25-8-4-2-6-21(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)37(27)35/h2-16H,17-18H2,1H3,(H,31,33)/t37-/m1/s1.

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

(11R)-5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 514.58 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 92662997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).