tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-7-[5-(1,2,2,2-tetrafluoro-1-methoxyethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate

C26H24ClF5N4O6S — CID 169274405

About tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-7-[5-(1,2,2,2-tetrafluoro-1-methoxyethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-7-[5-(1,2,2,2-tetrafluoro-1-methoxyethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate (PubChem CID 169274405) has the molecular formula C26H24ClF5N4O6S and a molecular weight of 651.01 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-7-[5-(1,2,2,2-tetrafluoro-1-methoxyethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-7-[5-(1,2,2,2-tetrafluoro-1-methoxyethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 169274405
• Molecular Formula: C26H24ClF5N4O6S
• Molecular Weight: 651.01 g/mol
• Exact Mass: 650.10
• IUPAC Name: tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-7-[5-(1,2,2,2-tetrafluoro-1-methoxyethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate
• SMILES: COC(F)(c1nc(-c2cc3c(cc2F)S(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N3Cc2ccc(Cl)cc2)no1)C(F)(F)F
• InChI: InChI=1S/C26H24ClF5N4O6S/c1-24(2,3)41-23(38)33-17-12-43(39)19-10-16(28)15(20-34-22(42-35-20)25(29,40-4)26(30,31)32)9-18(19)36(21(17)37)11-13-5-7-14(27)8-6-13/h5-10,17H,11-12H2,1-4H3,(H,33,38)/t17-,25?,43?/m0/s1
• InChIKey: GMOVPPBKXHFNBS-SGXVNTETSA-N
• XLogP: 5.41
• TPSA: 123.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.01
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-7-[5-(1,2,2,2-tetrafluoro-1-methoxyethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-7-[5-(1,2,2,2-tetrafluoro-1-methoxyethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate (CID 169274405) is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-7-[5-(1,2,2,2-tetrafluoro-1-methoxyethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-7-[5-(1,2,2,2-tetrafluoro-1-methoxyethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-7-[5-(1,2,2,2-tetrafluoro-1-methoxyethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate is COC(F)(c1nc(-c2cc3c(cc2F)S(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N3Cc2ccc(Cl)cc2)no1)C(F)(F)F.

What is the InChIKey of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-7-[5-(1,2,2,2-tetrafluoro-1-methoxyethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate?

The InChIKey is GMOVPPBKXHFNBS-SGXVNTETSA-N. The full InChI is InChI=1S/C26H24ClF5N4O6S/c1-24(2,3)41-23(38)33-17-12-43(39)19-10-16(28)15(20-34-22(42-35-20)25(29,40-4)26(30,31)32)9-18(19)36(21(17)37)11-13-5-7-14(27)8-6-13/h5-10,17H,11-12H2,1-4H3,(H,33,38)/t17-,25?,43?/m0/s1.

What are the key properties of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-7-[5-(1,2,2,2-tetrafluoro-1-methoxyethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate?

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-7-[5-(1,2,2,2-tetrafluoro-1-methoxyethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate has a molecular weight of 651.01 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dioxo-7-[5-(1,2,2,2-tetrafluoro-1-methoxyethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ4,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 169274405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).