3-amino-8-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5,5,7-trifluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-2-one

C24H22F6N4O3 — CID 170786773

About 3-amino-8-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5,5,7-trifluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-2-one

3-amino-8-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5,5,7-trifluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-2-one (PubChem CID 170786773) has the molecular formula C24H22F6N4O3 and a molecular weight of 528.45 g/mol. Its IUPAC name is 3-amino-8-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5,5,7-trifluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-2-one.

Molecular Properties

• Compound Name: 3-amino-8-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5,5,7-trifluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-2-one
• PubChem CID: 170786773
• Molecular Formula: C24H22F6N4O3
• Molecular Weight: 528.45 g/mol
• Exact Mass: 528.16
• IUPAC Name: 3-amino-8-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5,5,7-trifluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-2-one
• SMILES: CC(C)(C)c1nnc(-c2cc3c(cc2F)C(F)(F)CC(N)C(=O)N3Cc2ccc(OC(F)(F)F)cc2)o1
• InChI: InChI=1S/C24H22F6N4O3/c1-22(2,3)21-33-32-19(36-21)14-8-18-15(9-16(14)25)23(26,27)10-17(31)20(35)34(18)11-12-4-6-13(7-5-12)37-24(28,29)30/h4-9,17H,10-11,31H2,1-3H3
• InChIKey: SLEQFOWQRLJSDB-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 94.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.45
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-amino-8-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5,5,7-trifluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-2-one?

The IUPAC name of 3-amino-8-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5,5,7-trifluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-2-one (CID 170786773) is 3-amino-8-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5,5,7-trifluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-2-one.

What is the SMILES notation for 3-amino-8-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5,5,7-trifluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-2-one?

The canonical SMILES for 3-amino-8-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5,5,7-trifluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-2-one is CC(C)(C)c1nnc(-c2cc3c(cc2F)C(F)(F)CC(N)C(=O)N3Cc2ccc(OC(F)(F)F)cc2)o1.

What is the InChIKey of 3-amino-8-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5,5,7-trifluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-2-one?

The InChIKey is SLEQFOWQRLJSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6N4O3/c1-22(2,3)21-33-32-19(36-21)14-8-18-15(9-16(14)25)23(26,27)10-17(31)20(35)34(18)11-12-4-6-13(7-5-12)37-24(28,29)30/h4-9,17H,10-11,31H2,1-3H3.

What are the key properties of 3-amino-8-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5,5,7-trifluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-2-one?

3-amino-8-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5,5,7-trifluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-2-one has a molecular weight of 528.45 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-8-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5,5,7-trifluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-2-one is sourced from PubChem (CID 170786773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).