3-[[5-(2-fluoro-6-morpholin-4-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C27H23FN6O3 — CID 147972764

About 3-[[5-(2-fluoro-6-morpholin-4-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

3-[[5-(2-fluoro-6-morpholin-4-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 147972764) has the molecular formula C27H23FN6O3 and a molecular weight of 498.52 g/mol. Its IUPAC name is 3-[[5-(2-fluoro-6-morpholin-4-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-fluoro-6-morpholin-4-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• PubChem CID: 147972764
• Molecular Formula: C27H23FN6O3
• Molecular Weight: 498.52 g/mol
• Exact Mass: 498.18
• IUPAC Name: 3-[[5-(2-fluoro-6-morpholin-4-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• SMILES: O=C1Cc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccc(N3CCOCC3)nc2F)o1
• InChI: InChI=1S/C27H23FN6O3/c28-24-20(10-11-22(29-24)34-12-14-36-15-13-34)26-32-33-27(37-26)31-25-21(35)16-18-8-4-5-9-19(18)23(30-25)17-6-2-1-3-7-17/h1-11,25H,12-16H2,(H,31,33)
• InChIKey: IRRFNWIWCYYSPW-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 105.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.52
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-fluoro-6-morpholin-4-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-fluoro-6-morpholin-4-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 147972764) is 3-[[5-(2-fluoro-6-morpholin-4-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-fluoro-6-morpholin-4-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-fluoro-6-morpholin-4-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is O=C1Cc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccc(N3CCOCC3)nc2F)o1.

What is the InChIKey of 3-[[5-(2-fluoro-6-morpholin-4-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The InChIKey is IRRFNWIWCYYSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O3/c28-24-20(10-11-22(29-24)34-12-14-36-15-13-34)26-32-33-27(37-26)31-25-21(35)16-18-8-4-5-9-19(18)23(30-25)17-6-2-1-3-7-17/h1-11,25H,12-16H2,(H,31,33).

What are the key properties of 3-[[5-(2-fluoro-6-morpholin-4-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

3-[[5-(2-fluoro-6-morpholin-4-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 498.52 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(2-fluoro-6-morpholin-4-yl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 147972764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).