2-(16-chloro-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)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole

C22H12ClF3N6O — CID 135139528

About 2-(16-chloro-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)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole

2-(16-chloro-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)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole (PubChem CID 135139528) has the molecular formula C22H12ClF3N6O and a molecular weight of 468.83 g/mol. Its IUPAC name is 2-(16-chloro-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)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole.

Molecular Properties

• Compound Name: 2-(16-chloro-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)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole
• PubChem CID: 135139528
• Molecular Formula: C22H12ClF3N6O
• Molecular Weight: 468.83 g/mol
• Exact Mass: 468.07
• IUPAC Name: 2-(16-chloro-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)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole
• SMILES: FC(F)(F)c1ccc(-c2coc(-c3ncn4c3Cc3cnnn3-c3cc(Cl)ccc3-4)n2)cc1
• InChI: InChI=1S/C22H12ClF3N6O/c23-14-5-6-17-18(7-14)32-15(9-28-30-32)8-19-20(27-11-31(17)19)21-29-16(10-33-21)12-1-3-13(4-2-12)22(24,25)26/h1-7,9-11H,8H2
• InChIKey: JONHMHIFKVLUTQ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 74.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.83
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(16-chloro-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)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole?

The IUPAC name of 2-(16-chloro-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)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole (CID 135139528) is 2-(16-chloro-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)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole.

What is the SMILES notation for 2-(16-chloro-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)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole?

The canonical SMILES for 2-(16-chloro-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)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole is FC(F)(F)c1ccc(-c2coc(-c3ncn4c3Cc3cnnn3-c3cc(Cl)ccc3-4)n2)cc1.

What is the InChIKey of 2-(16-chloro-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)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole?

The InChIKey is JONHMHIFKVLUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClF3N6O/c23-14-5-6-17-18(7-14)32-15(9-28-30-32)8-19-20(27-11-31(17)19)21-29-16(10-33-21)12-1-3-13(4-2-12)22(24,25)26/h1-7,9-11H,8H2.

What are the key properties of 2-(16-chloro-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)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole?

2-(16-chloro-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)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole has a molecular weight of 468.83 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(16-chloro-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)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole is sourced from PubChem (CID 135139528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).