ethane;ethyl formate;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

C29H41F3N4O4 — CID 177046354

About ethane;ethyl formate;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

ethane;ethyl formate;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 177046354) has the molecular formula C29H41F3N4O4 and a molecular weight of 566.67 g/mol. Its IUPAC name is ethane;ethyl formate;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: ethane;ethyl formate;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: 177046354
• Molecular Formula: C29H41F3N4O4
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.31
• IUPAC Name: ethane;ethyl formate;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: CC.CCCCCC(CC)Nc1nnc2c(c1C#N)CCCOCc1cc(OC(F)(F)F)ccc1-2.CCOC=O
• InChI: InChI=1S/C24H29F3N4O2.C3H6O2.C2H6/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;1-2-5-3-4;1-2/h10-11,13,17H,3-9,12,15H2,1-2H3,(H,29,31);3H,2H2,1H3;1-2H3
• InChIKey: OZOOHSPQCHDHJB-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl formate;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 ethane;ethyl formate;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 177046354) is ethane;ethyl formate;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 ethane;ethyl formate;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 ethane;ethyl formate;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 CC.CCCCCC(CC)Nc1nnc2c(c1C#N)CCCOCc1cc(OC(F)(F)F)ccc1-2.CCOC=O.

What is the InChIKey of ethane;ethyl formate;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 OZOOHSPQCHDHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O2.C3H6O2.C2H6/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;1-2-5-3-4;1-2/h10-11,13,17H,3-9,12,15H2,1-2H3,(H,29,31);3H,2H2,1H3;1-2H3.

What are the key properties of ethane;ethyl formate;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?

ethane;ethyl formate;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 566.67 g/mol, XLogP of 7.35, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethyl formate;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 177046354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).