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

C30H26N8O3 — CID 134461235

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

3-[[5-(2-morpholin-4-yl-4-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461235) has the molecular formula C30H26N8O3 and a molecular weight of 546.59 g/mol. Its IUPAC name is 3-[[5-(2-morpholin-4-yl-4-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 3-[[5-(2-morpholin-4-yl-4-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 134461235
• Molecular Formula: C30H26N8O3
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.21
• IUPAC Name: 3-[[5-(2-morpholin-4-yl-4-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: O=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccc(-n3cccn3)cc2N2CCOCC2)o1
• InChI: InChI=1S/C30H26N8O3/c39-28-27(33-26(20-7-2-1-3-8-20)22-9-4-5-10-24(22)32-28)34-30-36-35-29(41-30)23-12-11-21(38-14-6-13-31-38)19-25(23)37-15-17-40-18-16-37/h1-14,19,27H,15-18H2,(H,32,39)(H,34,36)
• InChIKey: VEIZHFMLDFCACV-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 122.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[[5-(2-morpholin-4-yl-4-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461235) is 3-[[5-(2-morpholin-4-yl-4-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

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

The canonical SMILES for 3-[[5-(2-morpholin-4-yl-4-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccc(-n3cccn3)cc2N2CCOCC2)o1.

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

The InChIKey is VEIZHFMLDFCACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N8O3/c39-28-27(33-26(20-7-2-1-3-8-20)22-9-4-5-10-24(22)32-28)34-30-36-35-29(41-30)23-12-11-21(38-14-6-13-31-38)19-25(23)37-15-17-40-18-16-37/h1-14,19,27H,15-18H2,(H,32,39)(H,34,36).

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

3-[[5-(2-morpholin-4-yl-4-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 546.59 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(2-morpholin-4-yl-4-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).