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

C31H29F6N7O5 — CID 170787058

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

tert-butyl N-[(3R)-5,5,7-trifluoro-2-oxo-8-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate (PubChem CID 170787058) has the molecular formula C31H29F6N7O5 and a molecular weight of 693.61 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5,5,7-trifluoro-2-oxo-8-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-5,5,7-trifluoro-2-oxo-8-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate
• PubChem CID: 170787058
• Molecular Formula: C31H29F6N7O5
• Molecular Weight: 693.61 g/mol
• Exact Mass: 693.21
• IUPAC Name: tert-butyl N-[(3R)-5,5,7-trifluoro-2-oxo-8-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]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(N4CCCC4)o3)cc2N(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1=O
• InChI: InChI=1S/C31H29F6N7O5/c1-29(2,3)48-28(46)38-21-14-30(33,34)19-13-20(32)18(24-40-41-27(47-24)43-10-4-5-11-43)12-22(19)44(25(21)45)15-16-6-8-17(9-7-16)23-39-26(49-42-23)31(35,36)37/h6-9,12-13,21H,4-5,10-11,14-15H2,1-3H3,(H,38,46)/t21-/m1/s1
• InChIKey: ICGFQJLOQGAUPW-OAQYLSRUSA-N
• XLogP: 6.47
• TPSA: 139.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.61
LogP ≤ 5	6.47
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-2-oxo-8-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-5,5,7-trifluoro-2-oxo-8-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate (CID 170787058) is tert-butyl N-[(3R)-5,5,7-trifluoro-2-oxo-8-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3R)-5,5,7-trifluoro-2-oxo-8-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]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(N4CCCC4)o3)cc2N(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1=O.

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

The InChIKey is ICGFQJLOQGAUPW-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H29F6N7O5/c1-29(2,3)48-28(46)38-21-14-30(33,34)19-13-20(32)18(24-40-41-27(47-24)43-10-4-5-11-43)12-22(19)44(25(21)45)15-16-6-8-17(9-7-16)23-39-26(49-42-23)31(35,36)37/h6-9,12-13,21H,4-5,10-11,14-15H2,1-3H3,(H,38,46)/t21-/m1/s1.

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

tert-butyl N-[(3R)-5,5,7-trifluoro-2-oxo-8-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate has a molecular weight of 693.61 g/mol, XLogP of 6.47, 6 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-2-oxo-8-(5-pyrrolidin-1-yl-1,3,4-oxadiazol-2-yl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate is sourced from PubChem (CID 170787058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).