8-fluoro-7-[5-(2-methylphosphanylpropan-2-yl)-1,2,4-oxadiazol-3-yl]-5-[[4-(2-methylpropoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one

C26H31FN3O3PS — CID 170786072

About 8-fluoro-7-[5-(2-methylphosphanylpropan-2-yl)-1,2,4-oxadiazol-3-yl]-5-[[4-(2-methylpropoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one

8-fluoro-7-[5-(2-methylphosphanylpropan-2-yl)-1,2,4-oxadiazol-3-yl]-5-[[4-(2-methylpropoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 170786072) has the molecular formula C26H31FN3O3PS and a molecular weight of 515.59 g/mol. Its IUPAC name is 8-fluoro-7-[5-(2-methylphosphanylpropan-2-yl)-1,2,4-oxadiazol-3-yl]-5-[[4-(2-methylpropoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

• Compound Name: 8-fluoro-7-[5-(2-methylphosphanylpropan-2-yl)-1,2,4-oxadiazol-3-yl]-5-[[4-(2-methylpropoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
• PubChem CID: 170786072
• Molecular Formula: C26H31FN3O3PS
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.18
• IUPAC Name: 8-fluoro-7-[5-(2-methylphosphanylpropan-2-yl)-1,2,4-oxadiazol-3-yl]-5-[[4-(2-methylpropoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
• SMILES: CPC(C)(C)c1nc(-c2cc3c(cc2F)SCCC(=O)N3Cc2ccc(OCC(C)C)cc2)no1
• InChI: InChI=1S/C26H31FN3O3PS/c1-16(2)15-32-18-8-6-17(7-9-18)14-30-21-12-19(20(27)13-22(21)35-11-10-23(30)31)24-28-25(33-29-24)26(3,4)34-5/h6-9,12-13,16,34H,10-11,14-15H2,1-5H3
• InChIKey: WFMWFGUJAGJDAP-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 68.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-7-[5-(2-methylphosphanylpropan-2-yl)-1,2,4-oxadiazol-3-yl]-5-[[4-(2-methylpropoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one?

The IUPAC name of 8-fluoro-7-[5-(2-methylphosphanylpropan-2-yl)-1,2,4-oxadiazol-3-yl]-5-[[4-(2-methylpropoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one (CID 170786072) is 8-fluoro-7-[5-(2-methylphosphanylpropan-2-yl)-1,2,4-oxadiazol-3-yl]-5-[[4-(2-methylpropoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one.

What is the SMILES notation for 8-fluoro-7-[5-(2-methylphosphanylpropan-2-yl)-1,2,4-oxadiazol-3-yl]-5-[[4-(2-methylpropoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one?

The canonical SMILES for 8-fluoro-7-[5-(2-methylphosphanylpropan-2-yl)-1,2,4-oxadiazol-3-yl]-5-[[4-(2-methylpropoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one is CPC(C)(C)c1nc(-c2cc3c(cc2F)SCCC(=O)N3Cc2ccc(OCC(C)C)cc2)no1.

What is the InChIKey of 8-fluoro-7-[5-(2-methylphosphanylpropan-2-yl)-1,2,4-oxadiazol-3-yl]-5-[[4-(2-methylpropoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one?

The InChIKey is WFMWFGUJAGJDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN3O3PS/c1-16(2)15-32-18-8-6-17(7-9-18)14-30-21-12-19(20(27)13-22(21)35-11-10-23(30)31)24-28-25(33-29-24)26(3,4)34-5/h6-9,12-13,16,34H,10-11,14-15H2,1-5H3.

What are the key properties of 8-fluoro-7-[5-(2-methylphosphanylpropan-2-yl)-1,2,4-oxadiazol-3-yl]-5-[[4-(2-methylpropoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one?

8-fluoro-7-[5-(2-methylphosphanylpropan-2-yl)-1,2,4-oxadiazol-3-yl]-5-[[4-(2-methylpropoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 515.59 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-7-[5-(2-methylphosphanylpropan-2-yl)-1,2,4-oxadiazol-3-yl]-5-[[4-(2-methylpropoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 170786072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).