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

C29H25N7O2 — CID 158716875

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

3-[[5-[2-(4-isocyanopiperidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 158716875) has the molecular formula C29H25N7O2 and a molecular weight of 503.57 g/mol. Its IUPAC name is 3-[[5-[2-(4-isocyanopiperidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

• Compound Name: 3-[[5-[2-(4-isocyanopiperidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• PubChem CID: 158716875
• Molecular Formula: C29H25N7O2
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.21
• IUPAC Name: 3-[[5-[2-(4-isocyanopiperidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• SMILES: [C-]#[N+]C1CCN(c2ncccc2-c2nnc(NC3N=C(c4ccccc4)c4ccccc4CC3=O)o2)CC1
• InChI: InChI=1S/C29H25N7O2/c1-30-21-13-16-36(17-14-21)27-23(12-7-15-31-27)28-34-35-29(38-28)33-26-24(37)18-20-10-5-6-11-22(20)25(32-26)19-8-3-2-4-9-19/h2-12,15,21,26H,13-14,16-18H2,(H,33,35)
• InChIKey: IJKQCLPJQCORCN-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 100.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[5-[2-(4-isocyanopiperidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 158716875) is 3-[[5-[2-(4-isocyanopiperidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

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

The canonical SMILES for 3-[[5-[2-(4-isocyanopiperidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is [C-]#[N+]C1CCN(c2ncccc2-c2nnc(NC3N=C(c4ccccc4)c4ccccc4CC3=O)o2)CC1.

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

The InChIKey is IJKQCLPJQCORCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O2/c1-30-21-13-16-36(17-14-21)27-23(12-7-15-31-27)28-34-35-29(38-28)33-26-24(37)18-20-10-5-6-11-22(20)25(32-26)19-8-3-2-4-9-19/h2-12,15,21,26H,13-14,16-18H2,(H,33,35).

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

3-[[5-[2-(4-isocyanopiperidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 503.57 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[2-(4-isocyanopiperidin-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 158716875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).