5-(3,5-dimethyl-1,2-oxazol-4-yl)-15-[(2-fluorophenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene

C30H31FN2O3 — CID 133067329

About 5-(3,5-dimethyl-1,2-oxazol-4-yl)-15-[(2-fluorophenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene

5-(3,5-dimethyl-1,2-oxazol-4-yl)-15-[(2-fluorophenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene (PubChem CID 133067329) has the molecular formula C30H31FN2O3 and a molecular weight of 486.59 g/mol. Its IUPAC name is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-15-[(2-fluorophenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene.

Molecular Properties

• Compound Name: 5-(3,5-dimethyl-1,2-oxazol-4-yl)-15-[(2-fluorophenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene
• PubChem CID: 133067329
• Molecular Formula: C30H31FN2O3
• Molecular Weight: 486.59 g/mol
• Exact Mass: 486.23
• IUPAC Name: 5-(3,5-dimethyl-1,2-oxazol-4-yl)-15-[(2-fluorophenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene
• SMILES: Cc1noc(C)c1-c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccc1F)CCOCCO2
• InChI: InChI=1S/C30H31FN2O3/c1-21-30(22(2)36-32-21)25-10-11-29-27(18-25)17-23-6-5-7-24(16-23)19-33(12-13-34-14-15-35-29)20-26-8-3-4-9-28(26)31/h3-11,16,18H,12-15,17,19-20H2,1-2H3
• InChIKey: MGHRBNJFMXEEOL-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 47.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.59
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-15-[(2-fluorophenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene?

The IUPAC name of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-15-[(2-fluorophenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene (CID 133067329) is 5-(3,5-dimethyl-1,2-oxazol-4-yl)-15-[(2-fluorophenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene.

What is the SMILES notation for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-15-[(2-fluorophenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene?

The canonical SMILES for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-15-[(2-fluorophenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene is Cc1noc(C)c1-c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccc1F)CCOCCO2.

What is the InChIKey of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-15-[(2-fluorophenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene?

The InChIKey is MGHRBNJFMXEEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2O3/c1-21-30(22(2)36-32-21)25-10-11-29-27(18-25)17-23-6-5-7-24(16-23)19-33(12-13-34-14-15-35-29)20-26-8-3-4-9-28(26)31/h3-11,16,18H,12-15,17,19-20H2,1-2H3.

What are the key properties of 5-(3,5-dimethyl-1,2-oxazol-4-yl)-15-[(2-fluorophenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene?

5-(3,5-dimethyl-1,2-oxazol-4-yl)-15-[(2-fluorophenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene has a molecular weight of 486.59 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,5-dimethyl-1,2-oxazol-4-yl)-15-[(2-fluorophenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene is sourced from PubChem (CID 133067329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).