(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-phenoxy-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide

C23H19ClFN3O5S — CID 134608751

About (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-phenoxy-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-phenoxy-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide (PubChem CID 134608751) has the molecular formula C23H19ClFN3O5S and a molecular weight of 503.94 g/mol. Its IUPAC name is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-phenoxy-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-phenoxy-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
• PubChem CID: 134608751
• Molecular Formula: C23H19ClFN3O5S
• Molecular Weight: 503.94 g/mol
• Exact Mass: 503.07
• IUPAC Name: (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-phenoxy-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
• SMILES: N[C@H]1CS(=O)(=O)c2cc(F)c(C(=O)NOc3ccccc3)cc2N(Cc2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C23H19ClFN3O5S/c24-15-8-6-14(7-9-15)12-28-20-10-17(22(29)27-33-16-4-2-1-3-5-16)18(25)11-21(20)34(31,32)13-19(26)23(28)30/h1-11,19H,12-13,26H2,(H,27,29)/t19-/m0/s1
• InChIKey: FZSMXDBIMPLTPH-IBGZPJMESA-N
• XLogP: 2.85
• TPSA: 118.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.94
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-phenoxy-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?

The IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-phenoxy-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide (CID 134608751) is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-phenoxy-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide.

What is the SMILES notation for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-phenoxy-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?

The canonical SMILES for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-phenoxy-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide is N[C@H]1CS(=O)(=O)c2cc(F)c(C(=O)NOc3ccccc3)cc2N(Cc2ccc(Cl)cc2)C1=O.

What is the InChIKey of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-phenoxy-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?

The InChIKey is FZSMXDBIMPLTPH-IBGZPJMESA-N. The full InChI is InChI=1S/C23H19ClFN3O5S/c24-15-8-6-14(7-9-15)12-28-20-10-17(22(29)27-33-16-4-2-1-3-5-16)18(25)11-21(20)34(31,32)13-19(26)23(28)30/h1-11,19H,12-13,26H2,(H,27,29)/t19-/m0/s1.

What are the key properties of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-phenoxy-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide?

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-phenoxy-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide has a molecular weight of 503.94 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-phenoxy-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 134608751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).