(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-N-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-amine oxide

C26H30ClF4N3O4S — CID 163944078

About (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-N-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-amine oxide

(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-N-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-amine oxide (PubChem CID 163944078) has the molecular formula C26H30ClF4N3O4S and a molecular weight of 592.06 g/mol. Its IUPAC name is (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-N-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-amine oxide.

Molecular Properties

• Compound Name: (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-N-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-amine oxide
• PubChem CID: 163944078
• Molecular Formula: C26H30ClF4N3O4S
• Molecular Weight: 592.06 g/mol
• Exact Mass: 591.16
• IUPAC Name: (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-N-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-amine oxide
• SMILES: CC(C)(C)OC[NH+]([O-])[C@H]1CSc2cc(F)c(C(=O)NCCCC(F)(F)F)cc2N(Cc2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C26H30ClF4N3O4S/c1-25(2,3)38-15-34(37)21-14-39-22-12-19(28)18(23(35)32-10-4-9-26(29,30)31)11-20(22)33(24(21)36)13-16-5-7-17(27)8-6-16/h5-8,11-12,21,34H,4,9-10,13-15H2,1-3H3,(H,32,35)/t21-/m0/s1
• InChIKey: RTOMJNZIDTTXDQ-NRFANRHFSA-N
• XLogP: 4.71
• TPSA: 86.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.06
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-N-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-amine oxide?

The IUPAC name of (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-N-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-amine oxide (CID 163944078) is (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-N-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-amine oxide.

What is the SMILES notation for (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-N-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-amine oxide?

The canonical SMILES for (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-N-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-amine oxide is CC(C)(C)OC[NH+]([O-])[C@H]1CSc2cc(F)c(C(=O)NCCCC(F)(F)F)cc2N(Cc2ccc(Cl)cc2)C1=O.

What is the InChIKey of (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-N-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-amine oxide?

The InChIKey is RTOMJNZIDTTXDQ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H30ClF4N3O4S/c1-25(2,3)38-15-34(37)21-14-39-22-12-19(28)18(23(35)32-10-4-9-26(29,30)31)11-20(22)33(24(21)36)13-16-5-7-17(27)8-6-16/h5-8,11-12,21,34H,4,9-10,13-15H2,1-3H3,(H,32,35)/t21-/m0/s1.

What are the key properties of (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-N-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-amine oxide?

(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-N-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-amine oxide has a molecular weight of 592.06 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-N-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-amine oxide is sourced from PubChem (CID 163944078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).