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

C₂₆H₂₃N₇O₃ — CID 153059610

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

(3S)-3-[[5-(2-morpholin-4-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 153059610) has the molecular formula C₂₆H₂₃N₇O₃ and a molecular weight of 481.52 g/mol. Its IUPAC name is (3S)-3-[[5-(2-morpholin-4-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

• Compound Name: (3S)-3-[[5-(2-morpholin-4-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• PubChem CID: 153059610
• Molecular Formula: C₂₆H₂₃N₇O₃
• Molecular Weight: 481.52 g/mol
• Exact Mass: 481.19
• IUPAC Name: (3S)-3-[[5-(2-morpholin-4-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• SMILES: O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnc(N3CCOCC3)nc2)o1
• InChI: InChI=1S/C26H23N7O3/c34-21-14-18-8-4-5-9-20(18)22(17-6-2-1-3-7-17)29-23(21)30-26-32-31-24(36-26)19-15-27-25(28-16-19)33-10-12-35-13-11-33/h1-9,15-16,23H,10-14H2,(H,30,32)/t23-/m1/s1
• InChIKey: VJEKHXLCZJUQDQ-HSZRJFAPSA-N
• XLogP: 2.76
• TPSA: 118.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.52
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[[5-(2-morpholin-4-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 153059610) is (3S)-3-[[5-(2-morpholin-4-ylpyrimidin-5-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-(2-morpholin-4-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The canonical SMILES for (3S)-3-[[5-(2-morpholin-4-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnc(N3CCOCC3)nc2)o1.

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

The InChIKey is VJEKHXLCZJUQDQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H23N7O3/c34-21-14-18-8-4-5-9-20(18)22(17-6-2-1-3-7-17)29-23(21)30-26-32-31-24(36-26)19-15-27-25(28-16-19)33-10-12-35-13-11-33/h1-9,15-16,23H,10-14H2,(H,30,32)/t23-/m1/s1.

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

(3S)-3-[[5-(2-morpholin-4-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 481.52 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-(2-morpholin-4-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 153059610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153059610 — identifiers, structure, computed properties (public domain)

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