ethyl formate;6-(methylaminomethyl)-N-octan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;methyl formate

C30H45F3N4O5 — CID 177046592

IUPACethyl formate;6-(methylaminomethyl)-N-octan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;methyl formate
SMILESCCCCCC(CC)Nc1nnc2c(c1CNC)CCCOCc1cc(C(F)(F)F)ccc1-2.CCOC=O.COC=O
InChIInChI=1S/C25H35F3N4O.C3H6O2.C2H4O2/c1-4-6-7-9-19(5-2)30-24-22(15-29-3)21-10-8-13-33-16-17-14-18(25(26,27)28)11-12-20(17)23(21)31-32-24;1-2-5-3-4;1-4-2-3/h11-12,14,19,29H,4-10,13,15-16H2,1-3H3,(H,30,32);3H,2H2,1H3;2H,1H3
InChIKeyOLHWABQDEHOWQD-UHFFFAOYSA-N
MW598.71 g/mol
LogP6.08
Rot. Bonds12

About ethyl formate;6-(methylaminomethyl)-N-octan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;methyl formate

ethyl formate;6-(methylaminomethyl)-N-octan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;methyl formate (PubChem CID 177046592) has the molecular formula C30H45F3N4O5 and a molecular weight of 598.71 g/mol. Its IUPAC name is ethyl formate;6-(methylaminomethyl)-N-octan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;methyl formate.

Molecular Properties

Compound Nameethyl formate;6-(methylaminomethyl)-N-octan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;methyl formate
PubChem CID177046592
Molecular FormulaC30H45F3N4O5
Molecular Weight598.71 g/mol
Exact Mass598.33
IUPAC Nameethyl formate;6-(methylaminomethyl)-N-octan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;methyl formate
SMILESCCCCCC(CC)Nc1nnc2c(c1CNC)CCCOCc1cc(C(F)(F)F)ccc1-2.CCOC=O.COC=O
InChIInChI=1S/C25H35F3N4O.C3H6O2.C2H4O2/c1-4-6-7-9-19(5-2)30-24-22(15-29-3)21-10-8-13-33-16-17-14-18(25(26,27)28)11-12-20(17)23(21)31-32-24;1-2-5-3-4;1-4-2-3/h11-12,14,19,29H,4-10,13,15-16H2,1-3H3,(H,30,32);3H,2H2,1H3;2H,1H3
InChIKeyOLHWABQDEHOWQD-UHFFFAOYSA-N
XLogP6.08
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl formate;6-(methylaminomethyl)-N-octan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;methyl formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl formate;6-(methylaminomethyl)-N-octan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;methyl formate?
The IUPAC name of ethyl formate;6-(methylaminomethyl)-N-octan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;methyl formate (CID 177046592) is ethyl formate;6-(methylaminomethyl)-N-octan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;methyl formate.
What is the SMILES notation for ethyl formate;6-(methylaminomethyl)-N-octan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;methyl formate?
The canonical SMILES for ethyl formate;6-(methylaminomethyl)-N-octan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;methyl formate is CCCCCC(CC)Nc1nnc2c(c1CNC)CCCOCc1cc(C(F)(F)F)ccc1-2.CCOC=O.COC=O.
What is the InChIKey of ethyl formate;6-(methylaminomethyl)-N-octan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;methyl formate?
The InChIKey is OLHWABQDEHOWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3N4O.C3H6O2.C2H4O2/c1-4-6-7-9-19(5-2)30-24-22(15-29-3)21-10-8-13-33-16-17-14-18(25(26,27)28)11-12-20(17)23(21)31-32-24;1-2-5-3-4;1-4-2-3/h11-12,14,19,29H,4-10,13,15-16H2,1-3H3,(H,30,32);3H,2H2,1H3;2H,1H3.
What are the key properties of ethyl formate;6-(methylaminomethyl)-N-octan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;methyl formate?
ethyl formate;6-(methylaminomethyl)-N-octan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;methyl formate has a molecular weight of 598.71 g/mol, XLogP of 6.08, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;6-(methylaminomethyl)-N-octan-3-yl-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;methyl formate is sourced from PubChem (CID 177046592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).