16-methoxy-9-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene

C22H14F3N5O2 — CID 135142415

About 16-methoxy-9-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene

16-methoxy-9-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene (PubChem CID 135142415) has the molecular formula C22H14F3N5O2 and a molecular weight of 437.38 g/mol. Its IUPAC name is 16-methoxy-9-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene.

Molecular Properties

• Compound Name: 16-methoxy-9-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
• PubChem CID: 135142415
• Molecular Formula: C22H14F3N5O2
• Molecular Weight: 437.38 g/mol
• Exact Mass: 437.11
• IUPAC Name: 16-methoxy-9-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
• SMILES: COc1ccc2c(c1)-n1nncc1Cc1c(C#Cc3ccc(OC(F)(F)F)cc3)ncn1-2
• InChI: InChI=1S/C22H14F3N5O2/c1-31-17-7-9-19-21(11-17)30-15(12-27-28-30)10-20-18(26-13-29(19)20)8-4-14-2-5-16(6-3-14)32-22(23,24)25/h2-3,5-7,9,11-13H,10H2,1H3
• InChIKey: GSYUKSRPYNNKPC-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 66.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.38
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-methoxy-9-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene?

The IUPAC name of 16-methoxy-9-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene (CID 135142415) is 16-methoxy-9-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene.

What is the SMILES notation for 16-methoxy-9-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene?

The canonical SMILES for 16-methoxy-9-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene is COc1ccc2c(c1)-n1nncc1Cc1c(C#Cc3ccc(OC(F)(F)F)cc3)ncn1-2.

What is the InChIKey of 16-methoxy-9-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene?

The InChIKey is GSYUKSRPYNNKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N5O2/c1-31-17-7-9-19-21(11-17)30-15(12-27-28-30)10-20-18(26-13-29(19)20)8-4-14-2-5-16(6-3-14)32-22(23,24)25/h2-3,5-7,9,11-13H,10H2,1H3.

What are the key properties of 16-methoxy-9-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene?

16-methoxy-9-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene has a molecular weight of 437.38 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 16-methoxy-9-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene is sourced from PubChem (CID 135142415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).