5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene-6-carbonitrile

C24H29F3N4O2 — CID 177046355

About 5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene-6-carbonitrile

5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene-6-carbonitrile (PubChem CID 177046355) has the molecular formula C24H29F3N4O2 and a molecular weight of 462.52 g/mol. Its IUPAC name is 5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene-6-carbonitrile.

Molecular Properties

• Compound Name: 5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene-6-carbonitrile
• PubChem CID: 177046355
• Molecular Formula: C24H29F3N4O2
• Molecular Weight: 462.52 g/mol
• Exact Mass: 462.22
• IUPAC Name: 5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene-6-carbonitrile
• SMILES: CCCCCC(CC)Nc1nnc2c(c1C#N)CCCOCc1cc(OC(F)(F)F)ccc1-2
• InChI: InChI=1S/C24H29F3N4O2/c1-3-5-6-8-17(4-2)29-23-21(14-28)20-9-7-12-32-15-16-13-18(33-24(25,26)27)10-11-19(16)22(20)30-31-23/h10-11,13,17H,3-9,12,15H2,1-2H3,(H,29,31)
• InChIKey: GZYQCBSABQEWKF-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 80.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.52
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene-6-carbonitrile?

The IUPAC name of 5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene-6-carbonitrile (CID 177046355) is 5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene-6-carbonitrile.

What is the SMILES notation for 5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene-6-carbonitrile?

The canonical SMILES for 5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene-6-carbonitrile is CCCCCC(CC)Nc1nnc2c(c1C#N)CCCOCc1cc(OC(F)(F)F)ccc1-2.

What is the InChIKey of 5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene-6-carbonitrile?

The InChIKey is GZYQCBSABQEWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O2/c1-3-5-6-8-17(4-2)29-23-21(14-28)20-9-7-12-32-15-16-13-18(33-24(25,26)27)10-11-19(16)22(20)30-31-23/h10-11,13,17H,3-9,12,15H2,1-2H3,(H,29,31).

What are the key properties of 5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene-6-carbonitrile?

5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene-6-carbonitrile has a molecular weight of 462.52 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene-6-carbonitrile is sourced from PubChem (CID 177046355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).