tert-butyl 1-[5-[1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate

C35H39ClF3N5O6 — CID 170786858

About tert-butyl 1-[5-[1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate

tert-butyl 1-[5-[1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate (PubChem CID 170786858) has the molecular formula C35H39ClF3N5O6 and a molecular weight of 718.17 g/mol. Its IUPAC name is tert-butyl 1-[5-[1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[5-[1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate
• PubChem CID: 170786858
• Molecular Formula: C35H39ClF3N5O6
• Molecular Weight: 718.17 g/mol
• Exact Mass: 717.25
• IUPAC Name: tert-butyl 1-[5-[1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate
• SMILES: CC(C)(C)OC(=O)NC1CC(F)(F)c2cc(F)c(-c3nnc(C45CC(CN(C(=O)OC(C)(C)C)C4)C5)o3)cc2N(Cc2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C35H39ClF3N5O6/c1-32(2,3)49-30(46)40-25-15-35(38,39)23-12-24(37)22(11-26(23)44(28(25)45)17-19-7-9-21(36)10-8-19)27-41-42-29(48-27)34-13-20(14-34)16-43(18-34)31(47)50-33(4,5)6/h7-12,20,25H,13-18H2,1-6H3,(H,40,46)
• InChIKey: VDAUAJKAZZUMKI-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 127.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.17
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[5-[1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate?

The IUPAC name of tert-butyl 1-[5-[1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate (CID 170786858) is tert-butyl 1-[5-[1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate.

What is the SMILES notation for tert-butyl 1-[5-[1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate?

The canonical SMILES for tert-butyl 1-[5-[1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate is CC(C)(C)OC(=O)NC1CC(F)(F)c2cc(F)c(-c3nnc(C45CC(CN(C(=O)OC(C)(C)C)C4)C5)o3)cc2N(Cc2ccc(Cl)cc2)C1=O.

What is the InChIKey of tert-butyl 1-[5-[1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate?

The InChIKey is VDAUAJKAZZUMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClF3N5O6/c1-32(2,3)49-30(46)40-25-15-35(38,39)23-12-24(37)22(11-26(23)44(28(25)45)17-19-7-9-21(36)10-8-19)27-41-42-29(48-27)34-13-20(14-34)16-43(18-34)31(47)50-33(4,5)6/h7-12,20,25H,13-18H2,1-6H3,(H,40,46).

What are the key properties of tert-butyl 1-[5-[1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate?

tert-butyl 1-[5-[1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate has a molecular weight of 718.17 g/mol, XLogP of 7.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[5-[1-[(4-chlorophenyl)methyl]-5,5,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-3-azabicyclo[3.1.1]heptane-3-carboxylate is sourced from PubChem (CID 170786858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).