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

C32H29F6N7O4 — CID 170787111

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

tert-butyl N-[8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,5,7-trifluoro-2-oxo-1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate (PubChem CID 170787111) has the molecular formula C32H29F6N7O4 and a molecular weight of 689.62 g/mol. Its IUPAC name is tert-butyl N-[8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,5,7-trifluoro-2-oxo-1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-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]-5,5,7-trifluoro-2-oxo-1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate
• PubChem CID: 170787111
• Molecular Formula: C32H29F6N7O4
• Molecular Weight: 689.62 g/mol
• Exact Mass: 689.22
• IUPAC Name: tert-butyl N-[8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,5,7-trifluoro-2-oxo-1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CC(F)(F)c2cc(F)c(-c3nnc(C(C)(C)C#N)o3)cc2N(Cc2ccc(-n3ccc(C(F)(F)F)n3)cc2)C1=O
• InChI: InChI=1S/C32H29F6N7O4/c1-29(2,3)49-28(47)40-22-14-31(34,35)20-13-21(33)19(25-41-42-27(48-25)30(4,5)16-39)12-23(20)44(26(22)46)15-17-6-8-18(9-7-17)45-11-10-24(43-45)32(36,37)38/h6-13,22H,14-15H2,1-5H3,(H,40,47)
• InChIKey: ZQNZAMLMDIGWPR-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 139.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.62
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,5,7-trifluoro-2-oxo-1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-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]-5,5,7-trifluoro-2-oxo-1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate (CID 170787111) is tert-butyl N-[8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,5,7-trifluoro-2-oxo-1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-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]-5,5,7-trifluoro-2-oxo-1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-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]-5,5,7-trifluoro-2-oxo-1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CC(F)(F)c2cc(F)c(-c3nnc(C(C)(C)C#N)o3)cc2N(Cc2ccc(-n3ccc(C(F)(F)F)n3)cc2)C1=O.

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

The InChIKey is ZQNZAMLMDIGWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F6N7O4/c1-29(2,3)49-28(47)40-22-14-31(34,35)20-13-21(33)19(25-41-42-27(48-25)30(4,5)16-39)12-23(20)44(26(22)46)15-17-6-8-18(9-7-17)45-11-10-24(43-45)32(36,37)38/h6-13,22H,14-15H2,1-5H3,(H,40,47).

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

tert-butyl N-[8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,5,7-trifluoro-2-oxo-1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate has a molecular weight of 689.62 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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]-5,5,7-trifluoro-2-oxo-1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate is sourced from PubChem (CID 170787111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).