(3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride

C24H22ClF2N3O4S — CID 134609055

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

(3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride (PubChem CID 134609055) has the molecular formula C24H22ClF2N3O4S and a molecular weight of 521.97 g/mol. Its IUPAC name is (3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride
• PubChem CID: 134609055
• Molecular Formula: C24H22ClF2N3O4S
• Molecular Weight: 521.97 g/mol
• Exact Mass: 521.10
• IUPAC Name: (3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride
• SMILES: Cl.N[C@H]1CS(=O)(=O)c2cc(F)c(C(=O)NCc3ccccc3)cc2N(Cc2ccc(F)cc2)C1=O
• InChI: InChI=1S/C24H21F2N3O4S.ClH/c25-17-8-6-16(7-9-17)13-29-21-10-18(23(30)28-12-15-4-2-1-3-5-15)19(26)11-22(21)34(32,33)14-20(27)24(29)31;/h1-11,20H,12-14,27H2,(H,28,30);1H/t20-;/m0./s1
• InChIKey: CDOXSRZAQQFEKQ-BDQAORGHSA-N
• XLogP: 2.96
• TPSA: 109.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.97
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride (CID 134609055) is (3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride.

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

The canonical SMILES for (3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride is Cl.N[C@H]1CS(=O)(=O)c2cc(F)c(C(=O)NCc3ccccc3)cc2N(Cc2ccc(F)cc2)C1=O.

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

The InChIKey is CDOXSRZAQQFEKQ-BDQAORGHSA-N. The full InChI is InChI=1S/C24H21F2N3O4S.ClH/c25-17-8-6-16(7-9-17)13-29-21-10-18(23(30)28-12-15-4-2-1-3-5-15)19(26)11-22(21)34(32,33)14-20(27)24(29)31;/h1-11,20H,12-14,27H2,(H,28,30);1H/t20-;/m0./s1.

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

(3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride has a molecular weight of 521.97 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride is sourced from PubChem (CID 134609055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).