tert-butyl N-[8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,7-difluoro-1-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5-methyl-2-oxo-3,4-dihydro-1-benzazepin-3-yl]carbamate

C35H32F6N6O4 — CID 170787229

About tert-butyl N-[8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,7-difluoro-1-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5-methyl-2-oxo-3,4-dihydro-1-benzazepin-3-yl]carbamate

tert-butyl N-[8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,7-difluoro-1-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5-methyl-2-oxo-3,4-dihydro-1-benzazepin-3-yl]carbamate (PubChem CID 170787229) has the molecular formula C35H32F6N6O4 and a molecular weight of 714.67 g/mol. Its IUPAC name is tert-butyl N-[8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,7-difluoro-1-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5-methyl-2-oxo-3,4-dihydro-1-benzazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,7-difluoro-1-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5-methyl-2-oxo-3,4-dihydro-1-benzazepin-3-yl]carbamate
• PubChem CID: 170787229
• Molecular Formula: C35H32F6N6O4
• Molecular Weight: 714.67 g/mol
• Exact Mass: 714.24
• IUPAC Name: tert-butyl N-[8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,7-difluoro-1-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5-methyl-2-oxo-3,4-dihydro-1-benzazepin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CC(C)(F)c2cc(F)c(-c3nnc(C(C)(C)C#N)o3)cc2N(Cc2ccc(-c3ncc(C(F)(F)F)cc3F)cc2)C1=O
• InChI: InChI=1S/C35H32F6N6O4/c1-32(2,3)51-31(49)44-25-14-34(6,38)22-13-23(36)21(28-45-46-30(50-28)33(4,5)17-42)12-26(22)47(29(25)48)16-18-7-9-19(10-8-18)27-24(37)11-20(15-43-27)35(39,40)41/h7-13,15,25H,14,16H2,1-6H3,(H,44,49)
• InChIKey: ZMBXNRSQVMDXEL-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 134.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.67
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,7-difluoro-1-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5-methyl-2-oxo-3,4-dihydro-1-benzazepin-3-yl]carbamate (CID 170787229) is tert-butyl N-[8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,7-difluoro-1-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5-methyl-2-oxo-3,4-dihydro-1-benzazepin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,7-difluoro-1-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5-methyl-2-oxo-3,4-dihydro-1-benzazepin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CC(C)(F)c2cc(F)c(-c3nnc(C(C)(C)C#N)o3)cc2N(Cc2ccc(-c3ncc(C(F)(F)F)cc3F)cc2)C1=O.

What is the InChIKey of tert-butyl N-[8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,7-difluoro-1-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5-methyl-2-oxo-3,4-dihydro-1-benzazepin-3-yl]carbamate?

The InChIKey is ZMBXNRSQVMDXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F6N6O4/c1-32(2,3)51-31(49)44-25-14-34(6,38)22-13-23(36)21(28-45-46-30(50-28)33(4,5)17-42)12-26(22)47(29(25)48)16-18-7-9-19(10-8-18)27-24(37)11-20(15-43-27)35(39,40)41/h7-13,15,25H,14,16H2,1-6H3,(H,44,49).

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

tert-butyl N-[8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,7-difluoro-1-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5-methyl-2-oxo-3,4-dihydro-1-benzazepin-3-yl]carbamate has a molecular weight of 714.67 g/mol, XLogP of 7.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,7-difluoro-1-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5-methyl-2-oxo-3,4-dihydro-1-benzazepin-3-yl]carbamate is sourced from PubChem (CID 170787229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).