tert-butyl N-[(3S)-5,7-difluoro-5-methyl-2-oxo-8-[5-(1,1,1-trifluoro-2-methoxybut-3-en-2-yl)-1,3,4-oxadiazol-2-yl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate

C31H30F8N4O6 — CID 170787245

About tert-butyl N-[(3S)-5,7-difluoro-5-methyl-2-oxo-8-[5-(1,1,1-trifluoro-2-methoxybut-3-en-2-yl)-1,3,4-oxadiazol-2-yl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate

tert-butyl N-[(3S)-5,7-difluoro-5-methyl-2-oxo-8-[5-(1,1,1-trifluoro-2-methoxybut-3-en-2-yl)-1,3,4-oxadiazol-2-yl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate (PubChem CID 170787245) has the molecular formula C31H30F8N4O6 and a molecular weight of 706.59 g/mol. Its IUPAC name is tert-butyl N-[(3S)-5,7-difluoro-5-methyl-2-oxo-8-[5-(1,1,1-trifluoro-2-methoxybut-3-en-2-yl)-1,3,4-oxadiazol-2-yl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-5,7-difluoro-5-methyl-2-oxo-8-[5-(1,1,1-trifluoro-2-methoxybut-3-en-2-yl)-1,3,4-oxadiazol-2-yl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate
• PubChem CID: 170787245
• Molecular Formula: C31H30F8N4O6
• Molecular Weight: 706.59 g/mol
• Exact Mass: 706.20
• IUPAC Name: tert-butyl N-[(3S)-5,7-difluoro-5-methyl-2-oxo-8-[5-(1,1,1-trifluoro-2-methoxybut-3-en-2-yl)-1,3,4-oxadiazol-2-yl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate
• SMILES: C=CC(OC)(c1nnc(-c2cc3c(cc2F)C(C)(F)C[C@H](NC(=O)OC(C)(C)C)C(=O)N3Cc2ccc(OC(F)(F)F)cc2)o1)C(F)(F)F
• InChI: InChI=1S/C31H30F8N4O6/c1-7-29(46-6,30(34,35)36)25-42-41-23(47-25)18-12-22-19(13-20(18)32)28(5,33)14-21(40-26(45)49-27(2,3)4)24(44)43(22)15-16-8-10-17(11-9-16)48-31(37,38)39/h7-13,21H,1,14-15H2,2-6H3,(H,40,45)/t21-,28?,29?/m0/s1
• InChIKey: DSLMWZIDNKLUGM-MGKOBSPESA-N
• XLogP: 7.38
• TPSA: 116.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.59
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(3S)-5,7-difluoro-5-methyl-2-oxo-8-[5-(1,1,1-trifluoro-2-methoxybut-3-en-2-yl)-1,3,4-oxadiazol-2-yl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate (CID 170787245) is tert-butyl N-[(3S)-5,7-difluoro-5-methyl-2-oxo-8-[5-(1,1,1-trifluoro-2-methoxybut-3-en-2-yl)-1,3,4-oxadiazol-2-yl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3S)-5,7-difluoro-5-methyl-2-oxo-8-[5-(1,1,1-trifluoro-2-methoxybut-3-en-2-yl)-1,3,4-oxadiazol-2-yl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate is C=CC(OC)(c1nnc(-c2cc3c(cc2F)C(C)(F)C[C@H](NC(=O)OC(C)(C)C)C(=O)N3Cc2ccc(OC(F)(F)F)cc2)o1)C(F)(F)F.

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

The InChIKey is DSLMWZIDNKLUGM-MGKOBSPESA-N. The full InChI is InChI=1S/C31H30F8N4O6/c1-7-29(46-6,30(34,35)36)25-42-41-23(47-25)18-12-22-19(13-20(18)32)28(5,33)14-21(40-26(45)49-27(2,3)4)24(44)43(22)15-16-8-10-17(11-9-16)48-31(37,38)39/h7-13,21H,1,14-15H2,2-6H3,(H,40,45)/t21-,28?,29?/m0/s1.

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

tert-butyl N-[(3S)-5,7-difluoro-5-methyl-2-oxo-8-[5-(1,1,1-trifluoro-2-methoxybut-3-en-2-yl)-1,3,4-oxadiazol-2-yl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate has a molecular weight of 706.59 g/mol, XLogP of 7.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-5,7-difluoro-5-methyl-2-oxo-8-[5-(1,1,1-trifluoro-2-methoxybut-3-en-2-yl)-1,3,4-oxadiazol-2-yl]-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate is sourced from PubChem (CID 170787245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).