ethyl formate;5-(2-ethylheptylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene-6-carbonitrile

C28H37F3N4O3 — CID 177046333

About ethyl formate;5-(2-ethylheptylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene-6-carbonitrile

ethyl formate;5-(2-ethylheptylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene-6-carbonitrile (PubChem CID 177046333) has the molecular formula C28H37F3N4O3 and a molecular weight of 534.62 g/mol. Its IUPAC name is ethyl formate;5-(2-ethylheptylamino)-15-(trifluoromethyl)-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: ethyl formate;5-(2-ethylheptylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene-6-carbonitrile
• PubChem CID: 177046333
• Molecular Formula: C28H37F3N4O3
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.28
• IUPAC Name: ethyl formate;5-(2-ethylheptylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene-6-carbonitrile
• SMILES: CCCCCC(CC)CNc1nnc2c(c1C#N)CCCOCc1cc(C(F)(F)F)ccc1-2.CCOC=O
• InChI: InChI=1S/C25H31F3N4O.C3H6O2/c1-3-5-6-8-17(4-2)15-30-24-22(14-29)21-9-7-12-33-16-18-13-19(25(26,27)28)10-11-20(18)23(21)31-32-24;1-2-5-3-4/h10-11,13,17H,3-9,12,15-16H2,1-2H3,(H,30,32);3H,2H2,1H3
• InChIKey: LQIVUXKRVMYKMT-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 ethyl formate;5-(2-ethylheptylamino)-15-(trifluoromethyl)-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 ethyl formate;5-(2-ethylheptylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene-6-carbonitrile (CID 177046333) is ethyl formate;5-(2-ethylheptylamino)-15-(trifluoromethyl)-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 ethyl formate;5-(2-ethylheptylamino)-15-(trifluoromethyl)-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 ethyl formate;5-(2-ethylheptylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene-6-carbonitrile is CCCCCC(CC)CNc1nnc2c(c1C#N)CCCOCc1cc(C(F)(F)F)ccc1-2.CCOC=O.

What is the InChIKey of ethyl formate;5-(2-ethylheptylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene-6-carbonitrile?

The InChIKey is LQIVUXKRVMYKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O.C3H6O2/c1-3-5-6-8-17(4-2)15-30-24-22(14-29)21-9-7-12-33-16-18-13-19(25(26,27)28)10-11-20(18)23(21)31-32-24;1-2-5-3-4/h10-11,13,17H,3-9,12,15-16H2,1-2H3,(H,30,32);3H,2H2,1H3.

What are the key properties of ethyl formate;5-(2-ethylheptylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene-6-carbonitrile?

ethyl formate;5-(2-ethylheptylamino)-15-(trifluoromethyl)-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 534.62 g/mol, XLogP of 6.69, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl formate;5-(2-ethylheptylamino)-15-(trifluoromethyl)-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 177046333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).