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

C27H23BrN6O3 — CID 142590862

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

3-[[5-(5-bromo-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one (PubChem CID 142590862) has the molecular formula C27H23BrN6O3 and a molecular weight of 559.42 g/mol. Its IUPAC name is 3-[[5-(5-bromo-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one.

Molecular Properties

• Compound Name: 3-[[5-(5-bromo-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one
• PubChem CID: 142590862
• Molecular Formula: C27H23BrN6O3
• Molecular Weight: 559.42 g/mol
• Exact Mass: 558.10
• IUPAC Name: 3-[[5-(5-bromo-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one
• SMILES: O=C1Nc2ccccc2C(c2ccccc2)=CC1Nc1nnc(-c2ncc(Br)cc2N2CCOCC2)o1
• InChI: InChI=1S/C27H23BrN6O3/c28-18-14-23(34-10-12-36-13-11-34)24(29-16-18)26-32-33-27(37-26)31-22-15-20(17-6-2-1-3-7-17)19-8-4-5-9-21(19)30-25(22)35/h1-9,14-16,22H,10-13H2,(H,30,35)(H,31,33)
• InChIKey: WSWVEGUZUKCDIH-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 105.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.42
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[5-(5-bromo-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one (CID 142590862) is 3-[[5-(5-bromo-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one.

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

The canonical SMILES for 3-[[5-(5-bromo-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=CC1Nc1nnc(-c2ncc(Br)cc2N2CCOCC2)o1.

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

The InChIKey is WSWVEGUZUKCDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrN6O3/c28-18-14-23(34-10-12-36-13-11-34)24(29-16-18)26-32-33-27(37-26)31-22-15-20(17-6-2-1-3-7-17)19-8-4-5-9-21(19)30-25(22)35/h1-9,14-16,22H,10-13H2,(H,30,35)(H,31,33).

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

3-[[5-(5-bromo-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one has a molecular weight of 559.42 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(5-bromo-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one is sourced from PubChem (CID 142590862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).