(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-4-one

C23H22F4N4O4S — CID 164873827

About (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-4-one

(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-4-one (PubChem CID 164873827) has the molecular formula C23H22F4N4O4S and a molecular weight of 526.51 g/mol. Its IUPAC name is (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-4-one.

Molecular Properties

• Compound Name: (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-4-one
• PubChem CID: 164873827
• Molecular Formula: C23H22F4N4O4S
• Molecular Weight: 526.51 g/mol
• Exact Mass: 526.13
• IUPAC Name: (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-4-one
• SMILES: CC(C)(C)c1nnc(-c2cc3c(cc2F)S(=O)C[C@H](N)C(=O)N3Cc2ccc(OC(F)(F)F)cc2)o1
• InChI: InChI=1S/C23H22F4N4O4S/c1-22(2,3)21-30-29-19(34-21)14-8-17-18(9-15(14)24)36(33)11-16(28)20(32)31(17)10-12-4-6-13(7-5-12)35-23(25,26)27/h4-9,16H,10-11,28H2,1-3H3/t16-,36?/m0/s1
• InChIKey: VVCQPIKPJDMZLC-YVWFHNOASA-N
• XLogP: 4.05
• TPSA: 111.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.51
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-4-one?

The IUPAC name of (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-4-one (CID 164873827) is (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-4-one.

What is the SMILES notation for (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-4-one?

The canonical SMILES for (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-4-one is CC(C)(C)c1nnc(-c2cc3c(cc2F)S(=O)C[C@H](N)C(=O)N3Cc2ccc(OC(F)(F)F)cc2)o1.

What is the InChIKey of (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-4-one?

The InChIKey is VVCQPIKPJDMZLC-YVWFHNOASA-N. The full InChI is InChI=1S/C23H22F4N4O4S/c1-22(2,3)21-30-29-19(34-21)14-8-17-18(9-15(14)24)36(33)11-16(28)20(32)31(17)10-12-4-6-13(7-5-12)35-23(25,26)27/h4-9,16H,10-11,28H2,1-3H3/t16-,36?/m0/s1.

What are the key properties of (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-4-one?

(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-4-one has a molecular weight of 526.51 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-8-fluoro-1-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ4,5-benzothiazepin-4-one is sourced from PubChem (CID 164873827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).