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

C27H18ClFN2O3S — CID 92697258

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

(11R)-5-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 92697258) has the molecular formula C27H18ClFN2O3S and a molecular weight of 504.97 g/mol. Its IUPAC name is (11R)-5-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: (11R)-5-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 92697258
• Molecular Formula: C27H18ClFN2O3S
• Molecular Weight: 504.97 g/mol
• Exact Mass: 504.07
• IUPAC Name: (11R)-5-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: O=C(Nc1ccc(F)cc1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@]2=O
• InChI: InChI=1S/C27H18ClFN2O3S/c28-19-5-3-4-17(14-19)16-31-23-15-18(26(32)30-21-11-9-20(29)10-12-21)8-13-25(23)35(34)24-7-2-1-6-22(24)27(31)33/h1-15H,16H2,(H,30,32)/t35-/m1/s1
• InChIKey: PUTRIFJLMBQIJW-PGUFJCEWSA-N
• XLogP: 6.06
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.97
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (11R)-5-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 92697258) is (11R)-5-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

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

The canonical SMILES for (11R)-5-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is O=C(Nc1ccc(F)cc1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@]2=O.

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

The InChIKey is PUTRIFJLMBQIJW-PGUFJCEWSA-N. The full InChI is InChI=1S/C27H18ClFN2O3S/c28-19-5-3-4-17(14-19)16-31-23-15-18(26(32)30-21-11-9-20(29)10-12-21)8-13-25(23)35(34)24-7-2-1-6-22(24)27(31)33/h1-15H,16H2,(H,30,32)/t35-/m1/s1.

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

(11R)-5-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 504.97 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-5-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 92697258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).