tert-butyl 1-[3-[(3R)-8-fluoro-1-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate;molecular hydrogen

C37H46F5N5O8S — CID 164874011

About tert-butyl 1-[3-[(3R)-8-fluoro-1-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate;molecular hydrogen

tert-butyl 1-[3-[(3R)-8-fluoro-1-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate;molecular hydrogen (PubChem CID 164874011) has the molecular formula C37H46F5N5O8S and a molecular weight of 815.86 g/mol. Its IUPAC name is tert-butyl 1-[3-[(3R)-8-fluoro-1-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate;molecular hydrogen.

Molecular Properties

• Compound Name: tert-butyl 1-[3-[(3R)-8-fluoro-1-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate;molecular hydrogen
• PubChem CID: 164874011
• Molecular Formula: C37H46F5N5O8S
• Molecular Weight: 815.86 g/mol
• Exact Mass: 815.30
• IUPAC Name: tert-butyl 1-[3-[(3R)-8-fluoro-1-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate;molecular hydrogen
• SMILES: C=S1(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc2ccc(OC(F)(F)C(F)F)cc2)c2cc(-c3noc(C45CC(CN(C(=O)OC(C)(C)C)C4)C5)n3)c(F)cc21.[H][H].[H][H]
• InChI: InChI=1S/C37H42F5N5O8S.2H2/c1-34(2,3)53-32(49)43-25-18-56(7,51)27-13-24(38)23(12-26(27)47(29(25)48)17-20-8-10-22(11-9-20)52-37(41,42)30(39)40)28-44-31(55-45-28)36-14-21(15-36)16-46(19-36)33(50)54-35(4,5)6;;/h8-13,21,25,30H,7,14-19H2,1-6H3,(H,43,49);2*1H/t21?,25-,36?,56?;;/m0../s1
• InChIKey: GKAREKPYTGQHEK-QITKPSPUSA-N
• XLogP: 7.02
• TPSA: 153.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.86
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[3-[(3R)-8-fluoro-1-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate;molecular hydrogen?

The IUPAC name of tert-butyl 1-[3-[(3R)-8-fluoro-1-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate;molecular hydrogen (CID 164874011) is tert-butyl 1-[3-[(3R)-8-fluoro-1-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate;molecular hydrogen.

What is the SMILES notation for tert-butyl 1-[3-[(3R)-8-fluoro-1-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate;molecular hydrogen?

The canonical SMILES for tert-butyl 1-[3-[(3R)-8-fluoro-1-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate;molecular hydrogen is C=S1(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc2ccc(OC(F)(F)C(F)F)cc2)c2cc(-c3noc(C45CC(CN(C(=O)OC(C)(C)C)C4)C5)n3)c(F)cc21.[H][H].[H][H].

What is the InChIKey of tert-butyl 1-[3-[(3R)-8-fluoro-1-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate;molecular hydrogen?

The InChIKey is GKAREKPYTGQHEK-QITKPSPUSA-N. The full InChI is InChI=1S/C37H42F5N5O8S.2H2/c1-34(2,3)53-32(49)43-25-18-56(7,51)27-13-24(38)23(12-26(27)47(29(25)48)17-20-8-10-22(11-9-20)52-37(41,42)30(39)40)28-44-31(55-45-28)36-14-21(15-36)16-46(19-36)33(50)54-35(4,5)6;;/h8-13,21,25,30H,7,14-19H2,1-6H3,(H,43,49);2*1H/t21?,25-,36?,56?;;/m0../s1.

What are the key properties of tert-butyl 1-[3-[(3R)-8-fluoro-1-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate;molecular hydrogen?

tert-butyl 1-[3-[(3R)-8-fluoro-1-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate;molecular hydrogen has a molecular weight of 815.86 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[3-[(3R)-8-fluoro-1-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxo-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate;molecular hydrogen is sourced from PubChem (CID 164874011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).