6-(aminomethyl)-N-(2-ethylheptyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethyl formate

C28H41F3N4O4 — CID 177046158

IUPAC6-(aminomethyl)-N-(2-ethylheptyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethyl formate
SMILESCCCCCC(CC)CNc1nnc2c(c1CN)CCCOCc1cc(OC(F)(F)F)ccc1-2.CCOC=O
InChIInChI=1S/C25H35F3N4O2.C3H6O2/c1-3-5-6-8-17(4-2)15-30-24-22(14-29)21-9-7-12-33-16-18-13-19(34-25(26,27)28)10-11-20(18)23(21)31-32-24;1-2-5-3-4/h10-11,13,17H,3-9,12,14-16,29H2,1-2H3,(H,30,32);3H,2H2,1H3
InChIKeyNCSZLMBKFDYARW-UHFFFAOYSA-N
MW554.65 g/mol
LogP6.16
Rot. Bonds12

About 6-(aminomethyl)-N-(2-ethylheptyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethyl formate

6-(aminomethyl)-N-(2-ethylheptyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethyl formate (PubChem CID 177046158) has the molecular formula C28H41F3N4O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is 6-(aminomethyl)-N-(2-ethylheptyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethyl formate.

Molecular Properties

Compound Name6-(aminomethyl)-N-(2-ethylheptyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethyl formate
PubChem CID177046158
Molecular FormulaC28H41F3N4O4
Molecular Weight554.65 g/mol
Exact Mass554.31
IUPAC Name6-(aminomethyl)-N-(2-ethylheptyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethyl formate
SMILESCCCCCC(CC)CNc1nnc2c(c1CN)CCCOCc1cc(OC(F)(F)F)ccc1-2.CCOC=O
InChIInChI=1S/C25H35F3N4O2.C3H6O2/c1-3-5-6-8-17(4-2)15-30-24-22(14-29)21-9-7-12-33-16-18-13-19(34-25(26,27)28)10-11-20(18)23(21)31-32-24;1-2-5-3-4/h10-11,13,17H,3-9,12,14-16,29H2,1-2H3,(H,30,32);3H,2H2,1H3
InChIKeyNCSZLMBKFDYARW-UHFFFAOYSA-N
XLogP6.16
TPSA108.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-N-(2-ethylheptyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethyl formate?
The IUPAC name of 6-(aminomethyl)-N-(2-ethylheptyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethyl formate (CID 177046158) is 6-(aminomethyl)-N-(2-ethylheptyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethyl formate.
What is the SMILES notation for 6-(aminomethyl)-N-(2-ethylheptyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethyl formate?
The canonical SMILES for 6-(aminomethyl)-N-(2-ethylheptyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethyl formate is CCCCCC(CC)CNc1nnc2c(c1CN)CCCOCc1cc(OC(F)(F)F)ccc1-2.CCOC=O.
What is the InChIKey of 6-(aminomethyl)-N-(2-ethylheptyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethyl formate?
The InChIKey is NCSZLMBKFDYARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3N4O2.C3H6O2/c1-3-5-6-8-17(4-2)15-30-24-22(14-29)21-9-7-12-33-16-18-13-19(34-25(26,27)28)10-11-20(18)23(21)31-32-24;1-2-5-3-4/h10-11,13,17H,3-9,12,14-16,29H2,1-2H3,(H,30,32);3H,2H2,1H3.
What are the key properties of 6-(aminomethyl)-N-(2-ethylheptyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethyl formate?
6-(aminomethyl)-N-(2-ethylheptyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethyl formate has a molecular weight of 554.65 g/mol, XLogP of 6.16, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-N-(2-ethylheptyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;ethyl formate is sourced from PubChem (CID 177046158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).