7-amino-3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzoxazol-2-one;3,5-dimethyl-4-[2-methyl-1-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridin-6-yl]-1,2-oxazole

C37H34N8O4 — CID 161477240

About 7-amino-3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzoxazol-2-one;3,5-dimethyl-4-[2-methyl-1-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridin-6-yl]-1,2-oxazole

7-amino-3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzoxazol-2-one;3,5-dimethyl-4-[2-methyl-1-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridin-6-yl]-1,2-oxazole (PubChem CID 161477240) has the molecular formula C37H34N8O4 and a molecular weight of 654.73 g/mol. Its IUPAC name is 7-amino-3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzoxazol-2-one;3,5-dimethyl-4-[2-methyl-1-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridin-6-yl]-1,2-oxazole.

Molecular Properties

• Compound Name: 7-amino-3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzoxazol-2-one;3,5-dimethyl-4-[2-methyl-1-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridin-6-yl]-1,2-oxazole
• PubChem CID: 161477240
• Molecular Formula: C37H34N8O4
• Molecular Weight: 654.73 g/mol
• Exact Mass: 654.27
• IUPAC Name: 7-amino-3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzoxazol-2-one;3,5-dimethyl-4-[2-methyl-1-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridin-6-yl]-1,2-oxazole
• SMILES: Cc1noc(C)c1-c1cc(N)c2oc(=O)n(Cc3ccccc3)c2c1.Cc1noc(C)c1-c1cnc2nc(C)n(Cc3cccnc3)c2c1
• InChI: InChI=1S/C19H17N3O3.C18H17N5O/c1-11-17(12(2)25-21-11)14-8-15(20)18-16(9-14)22(19(23)24-18)10-13-6-4-3-5-7-13;1-11-17(12(2)24-22-11)15-7-16-18(20-9-15)21-13(3)23(16)10-14-5-4-6-19-8-14/h3-9H,10,20H2,1-2H3;4-9H,10H2,1-3H3
• InChIKey: WDWKWIQOAWAUGV-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 156.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.73
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzoxazol-2-one;3,5-dimethyl-4-[2-methyl-1-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridin-6-yl]-1,2-oxazole?

The IUPAC name of 7-amino-3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzoxazol-2-one;3,5-dimethyl-4-[2-methyl-1-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridin-6-yl]-1,2-oxazole (CID 161477240) is 7-amino-3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzoxazol-2-one;3,5-dimethyl-4-[2-methyl-1-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridin-6-yl]-1,2-oxazole.

What is the SMILES notation for 7-amino-3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzoxazol-2-one;3,5-dimethyl-4-[2-methyl-1-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridin-6-yl]-1,2-oxazole?

The canonical SMILES for 7-amino-3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzoxazol-2-one;3,5-dimethyl-4-[2-methyl-1-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridin-6-yl]-1,2-oxazole is Cc1noc(C)c1-c1cc(N)c2oc(=O)n(Cc3ccccc3)c2c1.Cc1noc(C)c1-c1cnc2nc(C)n(Cc3cccnc3)c2c1.

What is the InChIKey of 7-amino-3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzoxazol-2-one;3,5-dimethyl-4-[2-methyl-1-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridin-6-yl]-1,2-oxazole?

The InChIKey is WDWKWIQOAWAUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3.C18H17N5O/c1-11-17(12(2)25-21-11)14-8-15(20)18-16(9-14)22(19(23)24-18)10-13-6-4-3-5-7-13;1-11-17(12(2)24-22-11)15-7-16-18(20-9-15)21-13(3)23(16)10-14-5-4-6-19-8-14/h3-9H,10,20H2,1-2H3;4-9H,10H2,1-3H3.

What are the key properties of 7-amino-3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzoxazol-2-one;3,5-dimethyl-4-[2-methyl-1-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridin-6-yl]-1,2-oxazole?

7-amino-3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzoxazol-2-one;3,5-dimethyl-4-[2-methyl-1-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridin-6-yl]-1,2-oxazole has a molecular weight of 654.73 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzoxazol-2-one;3,5-dimethyl-4-[2-methyl-1-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridin-6-yl]-1,2-oxazole is sourced from PubChem (CID 161477240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).