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

C₂₂H₁₈N₆O₂ — CID 158710492

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

(3S)-3-[[5-(1-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 158710492) has the molecular formula C₂₂H₁₈N₆O₂ and a molecular weight of 398.43 g/mol. Its IUPAC name is (3S)-3-[[5-(1-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

• Compound Name: (3S)-3-[[5-(1-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• PubChem CID: 158710492
• Molecular Formula: C₂₂H₁₈N₆O₂
• Molecular Weight: 398.43 g/mol
• Exact Mass: 398.15
• IUPAC Name: (3S)-3-[[5-(1-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• SMILES: Cn1cnc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)c1
• InChI: InChI=1S/C22H18N6O2/c1-28-12-17(23-13-28)21-26-27-22(30-21)25-20-18(29)11-15-9-5-6-10-16(15)19(24-20)14-7-3-2-4-8-14/h2-10,12-13,20H,11H2,1H3,(H,25,27)/t20-/m1/s1
• InChIKey: WPSRSPLHLKMIKY-HXUWFJFHSA-N
• XLogP: 2.87
• TPSA: 98.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.43
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[[5-(1-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 158710492) is (3S)-3-[[5-(1-methylimidazol-4-yl)-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-(1-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The canonical SMILES for (3S)-3-[[5-(1-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is Cn1cnc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)c1.

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

The InChIKey is WPSRSPLHLKMIKY-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H18N6O2/c1-28-12-17(23-13-28)21-26-27-22(30-21)25-20-18(29)11-15-9-5-6-10-16(15)19(24-20)14-7-3-2-4-8-14/h2-10,12-13,20H,11H2,1H3,(H,25,27)/t20-/m1/s1.

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

(3S)-3-[[5-(1-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 398.43 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-(1-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 158710492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158710492 — identifiers, structure, computed properties (public domain)

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