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

C28H20ClFN2O3S — CID 92662972

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

(11R)-N-[(2-chlorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 92662972) has the molecular formula C28H20ClFN2O3S and a molecular weight of 519.00 g/mol. Its IUPAC name is (11R)-N-[(2-chlorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: (11R)-N-[(2-chlorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 92662972
• Molecular Formula: C28H20ClFN2O3S
• Molecular Weight: 519.00 g/mol
• Exact Mass: 518.09
• IUPAC Name: (11R)-N-[(2-chlorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: O=C(NCc1ccccc1Cl)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1[S@]2=O
• InChI: InChI=1S/C28H20ClFN2O3S/c29-23-7-3-1-5-20(23)16-31-27(33)19-11-14-26-24(15-19)32(17-18-9-12-21(30)13-10-18)28(34)22-6-2-4-8-25(22)36(26)35/h1-15H,16-17H2,(H,31,33)/t36-/m1/s1
• InChIKey: LWPXXFJFGRILIQ-PSXMRANNSA-N
• XLogP: 5.74
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.00
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (11R)-N-[(2-chlorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 92662972) is (11R)-N-[(2-chlorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

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

The canonical SMILES for (11R)-N-[(2-chlorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCc1ccccc1Cl)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1[S@]2=O.

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

The InChIKey is LWPXXFJFGRILIQ-PSXMRANNSA-N. The full InChI is InChI=1S/C28H20ClFN2O3S/c29-23-7-3-1-5-20(23)16-31-27(33)19-11-14-26-24(15-19)32(17-18-9-12-21(30)13-10-18)28(34)22-6-2-4-8-25(22)36(26)35/h1-15H,16-17H2,(H,31,33)/t36-/m1/s1.

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

(11R)-N-[(2-chlorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 519.00 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-N-[(2-chlorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 92662972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).