2-[[(2R)-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-6-methoxyphenol

C24H24FNO3S — CID 26359055

About 2-[[(2R)-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-6-methoxyphenol

2-[[(2R)-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-6-methoxyphenol (PubChem CID 26359055) has the molecular formula C24H24FNO3S and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[[(2R)-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-6-methoxyphenol.

Molecular Properties

• Compound Name: 2-[[(2R)-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-6-methoxyphenol
• PubChem CID: 26359055
• Molecular Formula: C24H24FNO3S
• Molecular Weight: 425.53 g/mol
• Exact Mass: 425.15
• IUPAC Name: 2-[[(2R)-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-6-methoxyphenol
• SMILES: COc1ccc2c(c1)S[C@@H](c1cccc(F)c1)CCN2Cc1cccc(OC)c1O
• InChI: InChI=1S/C24H24FNO3S/c1-28-19-9-10-20-23(14-19)30-22(16-5-3-7-18(25)13-16)11-12-26(20)15-17-6-4-8-21(29-2)24(17)27/h3-10,13-14,22,27H,11-12,15H2,1-2H3/t22-/m1/s1
• InChIKey: ZQSJAETTWVUEIQ-JOCHJYFZSA-N
• XLogP: 5.79
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.53
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-6-methoxyphenol?

The IUPAC name of 2-[[(2R)-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-6-methoxyphenol (CID 26359055) is 2-[[(2R)-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-6-methoxyphenol.

What is the SMILES notation for 2-[[(2R)-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-6-methoxyphenol?

The canonical SMILES for 2-[[(2R)-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-6-methoxyphenol is COc1ccc2c(c1)S[C@@H](c1cccc(F)c1)CCN2Cc1cccc(OC)c1O.

What is the InChIKey of 2-[[(2R)-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-6-methoxyphenol?

The InChIKey is ZQSJAETTWVUEIQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H24FNO3S/c1-28-19-9-10-20-23(14-19)30-22(16-5-3-7-18(25)13-16)11-12-26(20)15-17-6-4-8-21(29-2)24(17)27/h3-10,13-14,22,27H,11-12,15H2,1-2H3/t22-/m1/s1.

What are the key properties of 2-[[(2R)-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-6-methoxyphenol?

2-[[(2R)-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-6-methoxyphenol has a molecular weight of 425.53 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-6-methoxyphenol is sourced from PubChem (CID 26359055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).