(2R)-2-(3-fluorophenyl)-8-methoxy-5-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine

C21H22FN3OS — CID 42276147

About (2R)-2-(3-fluorophenyl)-8-methoxy-5-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine

(2R)-2-(3-fluorophenyl)-8-methoxy-5-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine (PubChem CID 42276147) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is (2R)-2-(3-fluorophenyl)-8-methoxy-5-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine.

Molecular Properties

• Compound Name: (2R)-2-(3-fluorophenyl)-8-methoxy-5-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
• PubChem CID: 42276147
• Molecular Formula: C21H22FN3OS
• Molecular Weight: 383.49 g/mol
• Exact Mass: 383.15
• IUPAC Name: (2R)-2-(3-fluorophenyl)-8-methoxy-5-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
• SMILES: COc1ccc2c(c1)S[C@@H](c1cccc(F)c1)CCN2Cc1ncc(C)[nH]1
• InChI: InChI=1S/C21H22FN3OS/c1-14-12-23-21(24-14)13-25-9-8-19(15-4-3-5-16(22)10-15)27-20-11-17(26-2)6-7-18(20)25/h3-7,10-12,19H,8-9,13H2,1-2H3,(H,23,24)/t19-/m1/s1
• InChIKey: JGYWJSVVBITZOW-LJQANCHMSA-N
• XLogP: 5.11
• TPSA: 41.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.49
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-fluorophenyl)-8-methoxy-5-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine?

The IUPAC name of (2R)-2-(3-fluorophenyl)-8-methoxy-5-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine (CID 42276147) is (2R)-2-(3-fluorophenyl)-8-methoxy-5-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine.

What is the SMILES notation for (2R)-2-(3-fluorophenyl)-8-methoxy-5-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine?

The canonical SMILES for (2R)-2-(3-fluorophenyl)-8-methoxy-5-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine is COc1ccc2c(c1)S[C@@H](c1cccc(F)c1)CCN2Cc1ncc(C)[nH]1.

What is the InChIKey of (2R)-2-(3-fluorophenyl)-8-methoxy-5-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine?

The InChIKey is JGYWJSVVBITZOW-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22FN3OS/c1-14-12-23-21(24-14)13-25-9-8-19(15-4-3-5-16(22)10-15)27-20-11-17(26-2)6-7-18(20)25/h3-7,10-12,19H,8-9,13H2,1-2H3,(H,23,24)/t19-/m1/s1.

What are the key properties of (2R)-2-(3-fluorophenyl)-8-methoxy-5-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine?

(2R)-2-(3-fluorophenyl)-8-methoxy-5-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine has a molecular weight of 383.49 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(3-fluorophenyl)-8-methoxy-5-[(5-methyl-1H-imidazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine is sourced from PubChem (CID 42276147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).