4-[11-(2-fluoropropan-2-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole

C30H31FN4O2 — CID 130319938

About 4-[11-(2-fluoropropan-2-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole

4-[11-(2-fluoropropan-2-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 130319938) has the molecular formula C30H31FN4O2 and a molecular weight of 498.60 g/mol. Its IUPAC name is 4-[11-(2-fluoropropan-2-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[11-(2-fluoropropan-2-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 130319938
• Molecular Formula: C30H31FN4O2
• Molecular Weight: 498.60 g/mol
• Exact Mass: 498.24
• IUPAC Name: 4-[11-(2-fluoropropan-2-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: Cc1noc(C)c1-c1cnc2c3ccc(C(C)(C)F)nc3n(C(c3ccccc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C30H31FN4O2/c1-18-26(19(2)37-34-18)22-16-24-27(32-17-22)23-10-11-25(30(3,4)31)33-29(23)35(24)28(20-8-6-5-7-9-20)21-12-14-36-15-13-21/h5-11,16-17,21,28H,12-15H2,1-4H3
• InChIKey: CYCALOLACANPLL-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 65.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.60
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[11-(2-fluoropropan-2-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of 4-[11-(2-fluoropropan-2-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole (CID 130319938) is 4-[11-(2-fluoropropan-2-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole.

What is the SMILES notation for 4-[11-(2-fluoropropan-2-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole?

The canonical SMILES for 4-[11-(2-fluoropropan-2-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2c3ccc(C(C)(C)F)nc3n(C(c3ccccc3)C3CCOCC3)c2c1.

What is the InChIKey of 4-[11-(2-fluoropropan-2-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole?

The InChIKey is CYCALOLACANPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O2/c1-18-26(19(2)37-34-18)22-16-24-27(32-17-22)23-10-11-25(30(3,4)31)33-29(23)35(24)28(20-8-6-5-7-9-20)21-12-14-36-15-13-21/h5-11,16-17,21,28H,12-15H2,1-4H3.

What are the key properties of 4-[11-(2-fluoropropan-2-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole?

4-[11-(2-fluoropropan-2-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 498.60 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[11-(2-fluoropropan-2-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 130319938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).