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

C25H21F3N4O2 — CID 149041398

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

1-phenyl-3-[(2,3,5-trifluoro-6-morpholin-4-yl-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one (PubChem CID 149041398) has the molecular formula C25H21F3N4O2 and a molecular weight of 466.46 g/mol. Its IUPAC name is 1-phenyl-3-[(2,3,5-trifluoro-6-morpholin-4-yl-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

• Compound Name: 1-phenyl-3-[(2,3,5-trifluoro-6-morpholin-4-yl-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one
• PubChem CID: 149041398
• Molecular Formula: C25H21F3N4O2
• Molecular Weight: 466.46 g/mol
• Exact Mass: 466.16
• IUPAC Name: 1-phenyl-3-[(2,3,5-trifluoro-6-morpholin-4-yl-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one
• SMILES: O=C1Cc2ccccc2C(c2ccccc2)=NC1Nc1c(F)c(F)nc(N2CCOCC2)c1F
• InChI: InChI=1S/C25H21F3N4O2/c26-19-22(20(27)25(31-23(19)28)32-10-12-34-13-11-32)30-24-18(33)14-16-8-4-5-9-17(16)21(29-24)15-6-2-1-3-7-15/h1-9,24H,10-14H2,(H,30,31)
• InChIKey: QHQOJXVGGTXYNI-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 66.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.46
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-phenyl-3-[(2,3,5-trifluoro-6-morpholin-4-yl-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one (CID 149041398) is 1-phenyl-3-[(2,3,5-trifluoro-6-morpholin-4-yl-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one.

What is the SMILES notation for 1-phenyl-3-[(2,3,5-trifluoro-6-morpholin-4-yl-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one?

The canonical SMILES for 1-phenyl-3-[(2,3,5-trifluoro-6-morpholin-4-yl-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one is O=C1Cc2ccccc2C(c2ccccc2)=NC1Nc1c(F)c(F)nc(N2CCOCC2)c1F.

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

The InChIKey is QHQOJXVGGTXYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2/c26-19-22(20(27)25(31-23(19)28)32-10-12-34-13-11-32)30-24-18(33)14-16-8-4-5-9-17(16)21(29-24)15-6-2-1-3-7-15/h1-9,24H,10-14H2,(H,30,31).

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

1-phenyl-3-[(2,3,5-trifluoro-6-morpholin-4-yl-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 466.46 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-3-[(2,3,5-trifluoro-6-morpholin-4-yl-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 149041398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).