tert-butyl N-[(3R)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate

C34H33F6N5O7S — CID 170786950

About tert-butyl N-[(3R)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate

tert-butyl N-[(3R)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate (PubChem CID 170786950) has the molecular formula C34H33F6N5O7S and a molecular weight of 769.72 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate
• PubChem CID: 170786950
• Molecular Formula: C34H33F6N5O7S
• Molecular Weight: 769.72 g/mol
• Exact Mass: 769.20
• IUPAC Name: tert-butyl N-[(3R)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CC(F)(F)c2cc(F)c(-c3nnc(C(C)(C)S(C)(=O)=O)o3)cc2N(Cc2ccc(-c3ccc(OC(F)(F)F)cn3)cc2)C1=O
• InChI: InChI=1S/C34H33F6N5O7S/c1-31(2,3)52-30(47)42-25-15-33(36,37)22-14-23(35)21(27-43-44-29(50-27)32(4,5)53(6,48)49)13-26(22)45(28(25)46)17-18-7-9-19(10-8-18)24-12-11-20(16-41-24)51-34(38,39)40/h7-14,16,25H,15,17H2,1-6H3,(H,42,47)/t25-/m1/s1
• InChIKey: JBPFYSLUXFKNPE-RUZDIDTESA-N
• XLogP: 7.04
• TPSA: 153.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.72
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate (CID 170786950) is tert-butyl N-[(3R)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC(F)(F)c2cc(F)c(-c3nnc(C(C)(C)S(C)(=O)=O)o3)cc2N(Cc2ccc(-c3ccc(OC(F)(F)F)cn3)cc2)C1=O.

What is the InChIKey of tert-butyl N-[(3R)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate?

The InChIKey is JBPFYSLUXFKNPE-RUZDIDTESA-N. The full InChI is InChI=1S/C34H33F6N5O7S/c1-31(2,3)52-30(47)42-25-15-33(36,37)22-14-23(35)21(27-43-44-29(50-27)32(4,5)53(6,48)49)13-26(22)45(28(25)46)17-18-7-9-19(10-8-18)24-12-11-20(16-41-24)51-34(38,39)40/h7-14,16,25H,15,17H2,1-6H3,(H,42,47)/t25-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate?

tert-butyl N-[(3R)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate has a molecular weight of 769.72 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate is sourced from PubChem (CID 170786950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).