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

C64H58F12N14O8 — CID 175993892

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

tert-butyl N-[(3R)-8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,5,7-trifluoro-2-oxo-1-[[4-[1-(trifluoromethyl)pyrazol-4-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-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate (PubChem CID 175993892) has the molecular formula C64H58F12N14O8 and a molecular weight of 1379.23 g/mol. Its IUPAC name is tert-butyl N-[(3R)-8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,5,7-trifluoro-2-oxo-1-[[4-[1-(trifluoromethyl)pyrazol-4-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-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,5,7-trifluoro-2-oxo-1-[[4-[1-(trifluoromethyl)pyrazol-4-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-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate
• PubChem CID: 175993892
• Molecular Formula: C64H58F12N14O8
• Molecular Weight: 1379.23 g/mol
• Exact Mass: 1378.44
• IUPAC Name: tert-butyl N-[(3R)-8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,5,7-trifluoro-2-oxo-1-[[4-[1-(trifluoromethyl)pyrazol-4-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-[1-(trifluoromethyl)pyrazol-4-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(-c3cnn(C(F)(F)F)c3)cc2)C1=O.CC(C)(C)OC(=O)N[C@@H]1CC(F)(F)c2cc(F)c(-c3nnc(C(C)(C)C#N)o3)cc2N(Cc2ccc(-c3cnn(C(F)(F)F)c3)cc2)C1=O
• InChI: InChI=1S/2C32H29F6N7O4/c2*1-29(2,3)49-28(47)41-23-12-31(34,35)21-11-22(33)20(25-42-43-27(48-25)30(4,5)16-39)10-24(21)44(26(23)46)14-17-6-8-18(9-7-17)19-13-40-45(15-19)32(36,37)38/h2*6-11,13,15,23H,12,14H2,1-5H3,(H,41,47)/t23-;/m1./s1
• InChIKey: VNZNMIFFHQASPA-GNAFDRTKSA-N
• XLogP: 13.88
• TPSA: 278.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1379.23
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(3R)-8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,5,7-trifluoro-2-oxo-1-[[4-[1-(trifluoromethyl)pyrazol-4-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-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate (CID 175993892) is tert-butyl N-[(3R)-8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,5,7-trifluoro-2-oxo-1-[[4-[1-(trifluoromethyl)pyrazol-4-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-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3R)-8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,5,7-trifluoro-2-oxo-1-[[4-[1-(trifluoromethyl)pyrazol-4-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-[1-(trifluoromethyl)pyrazol-4-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(-c3cnn(C(F)(F)F)c3)cc2)C1=O.CC(C)(C)OC(=O)N[C@@H]1CC(F)(F)c2cc(F)c(-c3nnc(C(C)(C)C#N)o3)cc2N(Cc2ccc(-c3cnn(C(F)(F)F)c3)cc2)C1=O.

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

The InChIKey is VNZNMIFFHQASPA-GNAFDRTKSA-N. The full InChI is InChI=1S/2C32H29F6N7O4/c2*1-29(2,3)49-28(47)41-23-12-31(34,35)21-11-22(33)20(25-42-43-27(48-25)30(4,5)16-39)10-24(21)44(26(23)46)14-17-6-8-18(9-7-17)19-13-40-45(15-19)32(36,37)38/h2*6-11,13,15,23H,12,14H2,1-5H3,(H,41,47)/t23-;/m1./s1.

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

tert-butyl N-[(3R)-8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,5,7-trifluoro-2-oxo-1-[[4-[1-(trifluoromethyl)pyrazol-4-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-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate has a molecular weight of 1379.23 g/mol, XLogP of 13.88, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,5,7-trifluoro-2-oxo-1-[[4-[1-(trifluoromethyl)pyrazol-4-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-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate is sourced from PubChem (CID 175993892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).