6-(aminomethyl)-N-octan-3-yl-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

C27H39F3N4O4 — CID 177046292

IUPAC6-(aminomethyl)-N-octan-3-yl-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)Nc1nnc2c(c1CN)CCCOCc1cc(OC(F)(F)F)ccc1-2.CCOC=O
InChIInChI=1S/C24H33F3N4O2.C3H6O2/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/h10-11,13,17H,3-9,12,14-15,28H2,1-2H3,(H,29,31);3H,2H2,1H3
InChIKeyBHRTUTMSMFXXJY-UHFFFAOYSA-N
MW540.63 g/mol
LogP5.91
Rot. Bonds11

About 6-(aminomethyl)-N-octan-3-yl-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-octan-3-yl-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 177046292) has the molecular formula C27H39F3N4O4 and a molecular weight of 540.63 g/mol. Its IUPAC name is 6-(aminomethyl)-N-octan-3-yl-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-octan-3-yl-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 CID177046292
Molecular FormulaC27H39F3N4O4
Molecular Weight540.63 g/mol
Exact Mass540.29
IUPAC Name6-(aminomethyl)-N-octan-3-yl-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)Nc1nnc2c(c1CN)CCCOCc1cc(OC(F)(F)F)ccc1-2.CCOC=O
InChIInChI=1S/C24H33F3N4O2.C3H6O2/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/h10-11,13,17H,3-9,12,14-15,28H2,1-2H3,(H,29,31);3H,2H2,1H3
InChIKeyBHRTUTMSMFXXJY-UHFFFAOYSA-N
XLogP5.91
TPSA108.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 55.91
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-octan-3-yl-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-octan-3-yl-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 177046292) is 6-(aminomethyl)-N-octan-3-yl-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-octan-3-yl-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-octan-3-yl-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)Nc1nnc2c(c1CN)CCCOCc1cc(OC(F)(F)F)ccc1-2.CCOC=O.
What is the InChIKey of 6-(aminomethyl)-N-octan-3-yl-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 BHRTUTMSMFXXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N4O2.C3H6O2/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/h10-11,13,17H,3-9,12,14-15,28H2,1-2H3,(H,29,31);3H,2H2,1H3.
What are the key properties of 6-(aminomethyl)-N-octan-3-yl-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-octan-3-yl-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 540.63 g/mol, XLogP of 5.91, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-N-octan-3-yl-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 177046292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).