4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole

C23H14F4N6O2 — CID 135142353

About 4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole

4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole (PubChem CID 135142353) has the molecular formula C23H14F4N6O2 and a molecular weight of 482.40 g/mol. Its IUPAC name is 4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole.

Molecular Properties

• Compound Name: 4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole
• PubChem CID: 135142353
• Molecular Formula: C23H14F4N6O2
• Molecular Weight: 482.40 g/mol
• Exact Mass: 482.11
• IUPAC Name: 4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole
• SMILES: COc1ccc2c(c1)-n1nncc1Cc1c(-c3nc(-c4ccc(F)c(C(F)(F)F)c4)co3)ncn1-2
• InChI: InChI=1S/C23H14F4N6O2/c1-34-14-3-5-18-19(8-14)33-13(9-29-31-33)7-20-21(28-11-32(18)20)22-30-17(10-35-22)12-2-4-16(24)15(6-12)23(25,26)27/h2-6,8-11H,7H2,1H3
• InChIKey: DYHQIEZCVHIKKT-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 83.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.40
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole?

The IUPAC name of 4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole (CID 135142353) is 4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole.

What is the SMILES notation for 4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole?

The canonical SMILES for 4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole is COc1ccc2c(c1)-n1nncc1Cc1c(-c3nc(-c4ccc(F)c(C(F)(F)F)c4)co3)ncn1-2.

What is the InChIKey of 4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole?

The InChIKey is DYHQIEZCVHIKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F4N6O2/c1-34-14-3-5-18-19(8-14)33-13(9-29-31-33)7-20-21(28-11-32(18)20)22-30-17(10-35-22)12-2-4-16(24)15(6-12)23(25,26)27/h2-6,8-11H,7H2,1H3.

What are the key properties of 4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole?

4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole has a molecular weight of 482.40 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole is sourced from PubChem (CID 135142353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).