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

C21H21F2N3OS — CID 42169910

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

(2R)-2-(2,4-difluorophenyl)-8-methoxy-5-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine (PubChem CID 42169910) has the molecular formula C21H21F2N3OS and a molecular weight of 401.48 g/mol. Its IUPAC name is (2R)-2-(2,4-difluorophenyl)-8-methoxy-5-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine.

Molecular Properties

• Compound Name: (2R)-2-(2,4-difluorophenyl)-8-methoxy-5-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
• PubChem CID: 42169910
• Molecular Formula: C21H21F2N3OS
• Molecular Weight: 401.48 g/mol
• Exact Mass: 401.14
• IUPAC Name: (2R)-2-(2,4-difluorophenyl)-8-methoxy-5-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
• SMILES: COc1ccc2c(c1)S[C@@H](c1ccc(F)cc1F)CCN2Cc1cnc(C)[nH]1
• InChI: InChI=1S/C21H21F2N3OS/c1-13-24-11-15(25-13)12-26-8-7-20(17-5-3-14(22)9-18(17)23)28-21-10-16(27-2)4-6-19(21)26/h3-6,9-11,20H,7-8,12H2,1-2H3,(H,24,25)/t20-/m1/s1
• InChIKey: XCWBYZNDYRHGAZ-HXUWFJFHSA-N
• XLogP: 5.25
• TPSA: 41.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.48
LogP ≤ 5	5.25
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-(2,4-difluorophenyl)-8-methoxy-5-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine?

The IUPAC name of (2R)-2-(2,4-difluorophenyl)-8-methoxy-5-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine (CID 42169910) is (2R)-2-(2,4-difluorophenyl)-8-methoxy-5-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine.

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

The canonical SMILES for (2R)-2-(2,4-difluorophenyl)-8-methoxy-5-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine is COc1ccc2c(c1)S[C@@H](c1ccc(F)cc1F)CCN2Cc1cnc(C)[nH]1.

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

The InChIKey is XCWBYZNDYRHGAZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H21F2N3OS/c1-13-24-11-15(25-13)12-26-8-7-20(17-5-3-14(22)9-18(17)23)28-21-10-16(27-2)4-6-19(21)26/h3-6,9-11,20H,7-8,12H2,1-2H3,(H,24,25)/t20-/m1/s1.

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

(2R)-2-(2,4-difluorophenyl)-8-methoxy-5-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine has a molecular weight of 401.48 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2,4-difluorophenyl)-8-methoxy-5-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine is sourced from PubChem (CID 42169910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).