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

C27H20N6O2 — CID 158249096

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

1-phenyl-3-[[5-(2-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one (PubChem CID 158249096) has the molecular formula C27H20N6O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is 1-phenyl-3-[[5-(2-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

• Compound Name: 1-phenyl-3-[[5-(2-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
• PubChem CID: 158249096
• Molecular Formula: C27H20N6O2
• Molecular Weight: 460.50 g/mol
• Exact Mass: 460.16
• IUPAC Name: 1-phenyl-3-[[5-(2-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
• SMILES: O=C1Cc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccccc2-n2cccn2)o1
• InChI: InChI=1S/C27H20N6O2/c34-23-17-19-11-4-5-12-20(19)24(18-9-2-1-3-10-18)29-25(23)30-27-32-31-26(35-27)21-13-6-7-14-22(21)33-16-8-15-28-33/h1-16,25H,17H2,(H,30,32)
• InChIKey: GGMLIZQZJDAKMB-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 98.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.50
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-phenyl-3-[[5-(2-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one (CID 158249096) is 1-phenyl-3-[[5-(2-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one.

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

The canonical SMILES for 1-phenyl-3-[[5-(2-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one is O=C1Cc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccccc2-n2cccn2)o1.

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

The InChIKey is GGMLIZQZJDAKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6O2/c34-23-17-19-11-4-5-12-20(19)24(18-9-2-1-3-10-18)29-25(23)30-27-32-31-26(35-27)21-13-6-7-14-22(21)33-16-8-15-28-33/h1-16,25H,17H2,(H,30,32).

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

1-phenyl-3-[[5-(2-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 460.50 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-3-[[5-(2-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 158249096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).