(3S)-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C25H20N4O2 — CID 157260100

About (3S)-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

(3S)-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 157260100) has the molecular formula C25H20N4O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is (3S)-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

• Compound Name: (3S)-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• PubChem CID: 157260100
• Molecular Formula: C25H20N4O2
• Molecular Weight: 408.46 g/mol
• Exact Mass: 408.16
• IUPAC Name: (3S)-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• SMILES: Cc1ccccc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1
• InChI: InChI=1S/C25H20N4O2/c1-16-9-5-7-13-19(16)24-28-29-25(31-24)27-23-21(30)15-18-12-6-8-14-20(18)22(26-23)17-10-3-2-4-11-17/h2-14,23H,15H2,1H3,(H,27,29)/t23-/m1/s1
• InChIKey: UWYWMDCRHUTTJZ-HSZRJFAPSA-N
• XLogP: 4.45
• TPSA: 80.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.46
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The IUPAC name of (3S)-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 157260100) is (3S)-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

What is the SMILES notation for (3S)-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The canonical SMILES for (3S)-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is Cc1ccccc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1.

What is the InChIKey of (3S)-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The InChIKey is UWYWMDCRHUTTJZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H20N4O2/c1-16-9-5-7-13-19(16)24-28-29-25(31-24)27-23-21(30)15-18-12-6-8-14-20(18)22(26-23)17-10-3-2-4-11-17/h2-14,23H,15H2,1H3,(H,27,29)/t23-/m1/s1.

What are the key properties of (3S)-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

(3S)-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 408.46 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 157260100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).